ChemSpider 2D Image | Ethyl 2-{[(2'-cyano-4-biphenylyl)methyl]amino}-3-nitrobenzoate | C23H19N3O4

Ethyl 2-{[(2'-cyano-4-biphenylyl)methyl]amino}-3-nitrobenzoate

  • Molecular FormulaC23H19N3O4
  • Average mass401.415 Da
  • Monoisotopic mass401.137543 Da
  • ChemSpider ID11483565

More details:

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

136285-67-1 [RN]
2-{[(2'-Cyano-4-biphénylyl)méthyl]amino}-3-nitrobenzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-, ethyl ester [ACD/Index Name]
Ethyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-nitrobenzoate
Ethyl 2-{[(2'-cyano-4-biphenylyl)methyl]amino}-3-nitrobenzoate [ACD/IUPAC Name]
Ethyl 2-{[(2'-cyanobiphenyl-4-yl)methyl]amino}-3-nitrobenzoate
Ethyl-2-{[(2'-cyan-4-biphenylyl)methyl]amino}-3-nitrobenzoat [German] [ACD/IUPAC Name]
(1R,2S)-2-[(Phenylmethoxy)methyl]-3-cyclopenten-1-ol
[136285-67-1] [RN]
2-[[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitrobenzoic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 602.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.4±31.5 °C
    Index of Refraction: 1.645
    Molar Refractivity: 110.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.25
    ACD/LogD (pH 5.5): 5.52
    ACD/BCF (pH 5.5): 9238.20
    ACD/KOC (pH 5.5): 23997.00
    ACD/LogD (pH 7.4): 5.52
    ACD/BCF (pH 7.4): 9238.20
    ACD/KOC (pH 7.4): 23997.00
    Polar Surface Area: 108 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 64.7±5.0 dyne/cm
    Molar Volume: 305.5±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-012  (Modified Grain method)
    Subcooled liquid VP: 5.76E-010 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):  0.005392
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00057579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.439E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -11.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4988
   Biowin2 (Non-Linear Model)     :   0.8343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0654  (months      )
   Biowin4 (Primary Survey Model) :   3.2156  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3275
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5946
 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):  7.68E-008 Pa (5.76E-010 mm Hg)
  Log Koa (Koawin est  ): 17.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.1 
       Octanol/air (Koa) model:  8.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7194 E-12 cm3/molecule-sec
      Half-Life =     0.680 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.212E+004
      Log Koc:  4.793 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.352E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.933  days   
  Kb Half-Life at pH 7:      59.331  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.241 (BCF = 1.743e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.341E+009  hours   (2.642E+008 days)
    Half-Life from Model Lake : 6.917E+010  hours   (2.882E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.00108         16.3         1000       
   Water     1.68            1.44e+003    1000       
   Soil      45.5            2.88e+003    1000       
   Sediment  52.8            1.3e+004     0          
     Persistence Time: 5.76e+003 hr

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