ChemSpider 2D Image | 4-Aminobenzyl Cyanide | C8H8N2

4-Aminobenzyl Cyanide

  • Molecular FormulaC8H8N2
  • Average mass132.163 Da
  • Monoisotopic mass132.068741 Da
  • ChemSpider ID69446

More details:






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

(4-Aminophenyl)acetonitril [German] [ACD/IUPAC Name]
(4-Aminophenyl)acetonitrile [ACD/IUPAC Name]
(4-Aminophényl)acétonitrile [French] [ACD/IUPAC Name]
(p-Aminophenyl)acetonitrile
222-587-4 [EINECS]
3544-25-0 [RN]
4-Aminobenzeneacetonitrile
4-Aminobenzyl Cyanide
4-aminophenylacetonitrile
Benzeneacetonitrile, 4-amino- [ACD/Index Name]
More...

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

MFCD00007912 [DBID]
A42050_ALDRICH [DBID]
AIDS020222 [DBID]
AIDS-020222 [DBID]
BRN 1841268 [DBID]
CCRIS 4693 [DBID]
NSC7924 [DBID]
ZINC00152526 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 312.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 136.3±20.9 °C
Index of Refraction: 1.593
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 58.05
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 61.24
Polar Surface Area: 50 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 117.9±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000662  (Modified Grain method)
    MP  (exp database):  46 deg C
    BP  (exp database):  312 deg C
    Subcooled liquid VP: 0.00103 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):  1.377e+004
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.361E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -7.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7579
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6898  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2101
   Biowin6 (MITI Non-Linear Model):   0.1272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1692
 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):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 8.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  3.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.00245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8863 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.99
      Log Koc:  1.690 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.719E+005  hours   (3.216E+004 days)
    Half-Life from Model Lake : 8.421E+006  hours   (3.509E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0114          4.02         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 987 hr




                    

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