ChemSpider 2D Image | BX2320000 | C7H6N2

BX2320000

  • Molecular FormulaC7H6N2
  • Average mass118.136 Da
  • Monoisotopic mass118.053101 Da
  • ChemSpider ID12822

More details:

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

212-850-1 [EINECS]
4-Aminobenzolcarbonitril [German]
4-Aminobenzonitril [German] [ACD/IUPAC Name]
4-Aminobenzonitrile [ACD/IUPAC Name]
4-Aminobenzonitrile [French] [ACD/IUPAC Name]
4-Cyanoaniline
774507 [Beilstein]
873-74-5 [RN]
Benzonitrile, 4-amino- [ACD/Index Name]
BX2320000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00007821 [DBID]
07010_FLUKA [DBID]
147753_ALDRICH [DBID]
1885-29-6, 873-74-5 [DBID]
AC-907/34118024 [DBID]
AI3-24185 [DBID]
AIDS020236 [DBID]
AIDS-020236 [DBID]
BRN 0774507 [DBID]
CCRIS 4693 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 286.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 127.1±22.6 °C
Index of Refraction: 1.590
Molar Refractivity: 34.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 89.63
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.75
ACD/KOC (pH 7.4): 89.64
Polar Surface Area: 50 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 103.5±5.0 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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00448  (Modified Grain method)
    MP  (exp database):  83-85 deg C
    Subcooled liquid VP: 0.016 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):  5511
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7041.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-008  atm-m3/mole
   Group Method:   1.81E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.264E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -6.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7646
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7208  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3075
   Biowin6 (MITI Non-Linear Model):   0.1983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  2.13 Pa (0.016 mm Hg)
  Log Koa (Koawin est  ): 7.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-006 
       Octanol/air (Koa) model:  4.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-005 
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  0.000386 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0073 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.56
      Log Koc:  1.424 

 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 = 0.204 (BCF = 1.598)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.516E+004  hours   (1465 days)
    Half-Life from Model Lake : 3.837E+005  hours   (1.599E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  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       0.185           13.5         1000       
   Water     40.2            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 949 hr

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