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ChemSpider 2D Image | 3-Formylaniline | C7H7NO

3-Formylaniline

  • Molecular FormulaC7H7NO
  • Average mass121.137 Da
  • Monoisotopic mass121.052765 Da
  • ChemSpider ID66959

More details:

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

1709-44-0 [RN]
216-968-4 [EINECS]
3-Aminobenzaldehyd [German] [ACD/IUPAC Name]
3-Aminobenzaldehyde [ACD/IUPAC Name]
3-Amino-benzaldehyde
3-Aminobenzaldéhyde [French] [ACD/IUPAC Name]
3-Formylaniline
Benzaldehyde, 3-amino- [ACD/Index Name]
Benzaldehyde, m-amino-
[1709-44-0] [RN]
More...

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

NSC 15044 [DBID]
NSC 36957 [DBID]
NSC15044 [DBID]
NSC36957 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 270.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 117.3±22.6 °C
    Index of Refraction: 1.640
    Molar Refractivity: 37.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.67
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 2.14
    ACD/KOC (pH 5.5): 59.78
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 2.15
    ACD/KOC (pH 7.4): 60.24
    Polar Surface Area: 43 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 103.4±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0159  (Modified Grain method)
    Subcooled liquid VP: 0.0249 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):  2.089e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-009  atm-m3/mole
   Group Method:   1.14E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -6.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7408
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8188  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7612  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6383
   Biowin6 (MITI Non-Linear Model):   0.7362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2991
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.32 Pa (0.0249 mm Hg)
  Log Koa (Koawin est  ): 7.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-007 
       Octanol/air (Koa) model:  7.8E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.26E-005 
       Mackay model           :  7.23E-005 
       Octanol/air (Koa) model:  0.000623 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.4789 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.25E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.842
      Log Koc:  0.947 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.653E+004  hours   (2355 days)
    Half-Life from Model Lake : 6.168E+005  hours   (2.57E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.167           3.59         1000       
   Water     39.2            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0759          3.24e+003    0          
     Persistence Time: 483 hr

    Click to predict properties on the Chemicalize site


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