ChemSpider 2D Image | N-(5-Nitro-2-pyridinyl)-2,2-diphenylacetamide | C19H15N3O3

N-(5-Nitro-2-pyridinyl)-2,2-diphenylacetamide

  • Molecular FormulaC19H15N3O3
  • Average mass333.341 Da
  • Monoisotopic mass333.111328 Da
  • ChemSpider ID2142546

More details:

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

Benzeneacetamide, N-(5-nitro-2-pyridinyl)-α-phenyl- [ACD/Index Name]
N-(5-Nitro-2-pyridinyl)-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-(5-Nitro-2-pyridinyl)-2,2-diphenylacetamide [ACD/IUPAC Name]
N-(5-Nitro-2-pyridinyl)-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
314039-15-1 [RN]
5769-12-0 [RN]
ACETAMIDE,N-(4-PHENYLCYCLOHEXYL)-, CIS- (8CI)
N-(5-nitropyridin-2-yl)-2,2-diphenylacetamide
N-(5-Nitro-pyridin-2-yl)-2,2-diphenyl-acetamide

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

BIM-0000892.P001 [DBID]
CBMicro_000866 [DBID]
ZINC04045891 [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: 591.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.4±30.1 °C
    Index of Refraction: 1.669
    Molar Refractivity: 94.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 468.91
    ACD/KOC (pH 5.5): 2841.66
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 468.88
    ACD/KOC (pH 7.4): 2841.43
    Polar Surface Area: 88 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 252.1±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-011  (Modified Grain method)
    Subcooled liquid VP: 5.22E-009 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):  0.6128
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.620E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -14.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6502
   Biowin2 (Non-Linear Model)     :   0.7301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9937  (months      )
   Biowin4 (Primary Survey Model) :   3.3864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2769
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1904
 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):  6.96E-007 Pa (5.22E-009 mm Hg)
  Log Koa (Koawin est  ): 18.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31 
       Octanol/air (Koa) model:  6.46E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0013 E-12 cm3/molecule-sec
      Half-Life =     0.972 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.29E+004
      Log Koc:  4.863 

 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 = 2.649 (BCF = 446.1)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.139E+012  hours   (2.141E+011 days)
    Half-Life from Model Lake : 5.606E+013  hours   (2.336E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       2.39e-007       23.3         1000       
   Water     7.97            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.54            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


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