ChemSpider 2D Image | (2E)-N-(2-Methyl-3-nitrophenyl)-3-(1-naphthyl)acrylamide | C20H16N2O3

(2E)-N-(2-Methyl-3-nitrophenyl)-3-(1-naphthyl)acrylamide

  • Molecular FormulaC20H16N2O3
  • Average mass332.353 Da
  • Monoisotopic mass332.116089 Da
  • ChemSpider ID768587

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(2-Methyl-3-nitrophenyl)-3-(1-naphthyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(2-Methyl-3-nitrophenyl)-3-(1-naphthyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(2-Méthyl-3-nitrophényl)-3-(1-naphtyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(2-methyl-3-nitrophenyl)-3-(1-naphthalenyl)-, (2E)- [ACD/Index Name]
(2E)-N-(2-methyl-3-nitrophenyl)-3-(naphthalen-1-yl)prop-2-enamide
(2E)-N-(2-methyl-3-nitrophenyl)-3-naphthylprop-2-enamide
(E)-N-(2-methyl-3-nitrophenyl)-3-(1-naphthyl)-2-propenamide
(E)-N-(2-methyl-3-nitrophenyl)-3-naphthalen-1-ylprop-2-enamide
327068-66-6 [RN]
MFCD02603204
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00450361 [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: 570.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 298.8±30.1 °C
    Index of Refraction: 1.724
    Molar Refractivity: 100.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.81
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2712.52
    ACD/KOC (pH 5.5): 9981.68
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2712.47
    ACD/KOC (pH 7.4): 9981.51
    Polar Surface Area: 75 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 253.6±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  0.267
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.031E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -11.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5491
   Biowin2 (Non-Linear Model)     :   0.2787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1660  (months      )
   Biowin4 (Primary Survey Model) :   3.3967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2016
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4190
 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):  2.87E-007 Pa (2.15E-009 mm Hg)
  Log Koa (Koawin est  ): 16.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  5.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7526 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  47.4126 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.868 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.707 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.535E+004
      Log Koc:  4.815 

 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 = 2.980 (BCF = 955.1)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.724E+010  hours   (7.185E+008 days)
    Half-Life from Model Lake : 1.881E+011  hours   (7.838E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.000164        4.71         1000       
   Water     6.94            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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