ChemSpider 2D Image | 5-Nitro-2-[(2-phenylethyl)amino]benzonitrile | C15H13N3O2

5-Nitro-2-[(2-phenylethyl)amino]benzonitrile

  • Molecular FormulaC15H13N3O2
  • Average mass267.283 Da
  • Monoisotopic mass267.100769 Da
  • ChemSpider ID3231288

More details:

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

5-Nitro-2-[(2-phenylethyl)amino]benzonitril [German] [ACD/IUPAC Name]
5-Nitro-2-[(2-phenylethyl)amino]benzonitrile [ACD/IUPAC Name]
5-Nitro-2-[(2-phényléthyl)amino]benzonitrile [French] [ACD/IUPAC Name]
764707-23-5 [RN]
Benzonitrile, 5-nitro-2-[(2-phenylethyl)amino]- [ACD/Index Name]
5-nitro-2-(2-phenylethylamino)benzonitrile
5-nitro-2-(phenethylamino)benzonitrile
5-nitro-2-[(2-phenylethyl)amino]benzenecarbonitrile
5-Nitro-2-phenethylamino-benzonitrile

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

MFCD00683069 [DBID]
ZINC06045530 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 481.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.9±28.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 75.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 203.34
    ACD/KOC (pH 5.5): 1562.53
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 203.34
    ACD/KOC (pH 7.4): 1562.53
    Polar Surface Area: 82 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 60.0±5.0 dyne/cm
    Molar Volume: 212.2±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-015  (Modified Grain method)
    Subcooled liquid VP: 7.63E-013 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):  494.2
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.022E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -18.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8758
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1219
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5205
 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):  1.02E-010 Pa (7.63E-013 mm Hg)
  Log Koa (Koawin est  ): 20.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E+004 
       Octanol/air (Koa) model:  4.42E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2883 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.442E+004
      Log Koc:  4.159 

 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 = 0.483 (BCF = 3.044)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.032E+017  hours   (8.466E+015 days)
    Half-Life from Model Lake : 2.217E+018  hours   (9.235E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.04e-007       14           1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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