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ChemSpider 2D Image | N-(2-Cyanophenyl)-2-(2-nitrophenyl)acetamide | C15H11N3O3


  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID1029435

More details:

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

Benzeneacetamide, N-(2-cyanophenyl)-2-nitro- [ACD/Index Name]
N-(2-Cyanophenyl)-2-(2-nitrophenyl)acetamide [ACD/IUPAC Name]
N-(2-Cyanophényl)-2-(2-nitrophényl)acétamide [French] [ACD/IUPAC Name]
N-(2-Cyanphenyl)-2-(2-nitrophenyl)acetamid [German] [ACD/IUPAC Name]

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

AK-968/15359094 [DBID]
ZINC00999012 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 555.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.8±27.3 °C
Index of Refraction: 1.637
Molar Refractivity: 75.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.82
ACD/KOC (pH 5.5): 562.73
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.82
ACD/KOC (pH 7.4): 562.72
Polar Surface Area: 99 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 209.1±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-010  (Modified Grain method)
    Subcooled liquid VP: 4.23E-008 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):  49.95
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.490E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -12.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8804
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1966  (months      )
   Biowin4 (Primary Survey Model) :   3.4052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1039
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8311
 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):  5.64E-006 Pa (4.23E-008 mm Hg)
  Log Koa (Koawin est  ): 14.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.532 
       Octanol/air (Koa) model:  45.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4984 E-12 cm3/molecule-sec
      Half-Life =     3.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1145
      Log Koc:  3.059 

 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 = 0.963 (BCF = 9.175)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.168E+010  hours   (2.153E+009 days)
    Half-Life from Model Lake : 5.638E+011  hours   (2.349E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       3.77e-006       73.4         1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 2.05e+003 hr


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