ChemSpider 2D Image | 3-Anilinopropionitrile | C9H10N2

3-Anilinopropionitrile

  • Molecular FormulaC9H10N2
  • Average mass146.189 Da
  • Monoisotopic mass146.084396 Da
  • ChemSpider ID13478

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1075-76-9 [RN]
3-(phenylamino)propanenitrile
3-Anilinopropanenitrile [ACD/IUPAC Name]
3-Anilinopropanenitrile [French] [ACD/IUPAC Name]
3-Anilinopropannitril [German] [ACD/IUPAC Name]
3-Anilinopropionitrile
N-(β-Cyanoethyl)aniline
NC2MR [WLN]
Propanenitrile, 3- (phenylamino)-
Propanenitrile, 3-(phenylamino)- [ACD/Index Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-52560 [DBID]
BRN 0509166 [DBID]
MFCD00001953 [DBID]
NSC 80663 [DBID]
NSC80663 [DBID]
ZINC04822211 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 329.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 152.9±23.2 °C
Index of Refraction: 1.580
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.27
ACD/KOC (pH 5.5): 143.40
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.39
ACD/KOC (pH 7.4): 145.64
Polar Surface Area: 36 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 135.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0033  (Modified Grain method)
    MP  (exp database):  52-53 deg C
    Subcooled liquid VP: 0.00584 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4583
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15925 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -7.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8793
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3311
   Biowin6 (MITI Non-Linear Model):   0.2266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3513
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.779 Pa (0.00584 mm Hg)
  Log Koa (Koawin est  ): 8.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-006 
       Octanol/air (Koa) model:  3.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000139 
       Mackay model           :  0.000308 
       Octanol/air (Koa) model:  0.00288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9186 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.31
      Log Koc:  1.888 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.175 (BCF = 1.496)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.078E+005  hours   (1.282E+004 days)
    Half-Life from Model Lake : 3.358E+006  hours   (1.399E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0272          5.84         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.04e+003 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0033  (Modified Grain method)
    MP  (exp database):  52-53 deg C
    Subcooled liquid VP: 0.00584 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4583
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15925 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -7.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8793
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3311
   Biowin6 (MITI Non-Linear Model):   0.2266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3513
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.779 Pa (0.00584 mm Hg)
  Log Koa (Koawin est  ): 8.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-006 
       Octanol/air (Koa) model:  3.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000139 
       Mackay model           :  0.000308 
       Octanol/air (Koa) model:  0.00288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9186 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.31
      Log Koc:  1.888 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.175 (BCF = 1.496)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.078E+005  hours   (1.282E+004 days)
    Half-Life from Model Lake : 3.358E+006  hours   (1.399E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0272          5.84         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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