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Search term: MF = 'C_{19}H_{14}N_{2}O_{3}'
ChemSpider 2D Image | (2E)-3-(1-Naphthyl)-N-(2-nitrophenyl)acrylamide | C19H14N2O3

(2E)-3-(1-Naphthyl)-N-(2-nitrophenyl)acrylamide

  • Molecular FormulaC19H14N2O3
  • Average mass318.326 Da
  • Monoisotopic mass318.100433 Da
  • ChemSpider ID4663927

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1-Naphthyl)-N-(2-nitrophenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(1-Naphthyl)-N-(2-nitrophenyl)acrylamide [ACD/IUPAC Name]
(2E)-3-(1-Naphtyl)-N-(2-nitrophényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(naphthalen-1-yl)-N-(2-nitrophenyl)prop-2-enamide
2-Propenamide, 3-(1-naphthalenyl)-N-(2-nitrophenyl)-, (2E)- [ACD/Index Name]
(2E)-3-naphthyl-N-(2-nitrophenyl)prop-2-enamide
(E)-3-(1-naphthyl)-N-(2-nitrophenyl)-2-propenamide
(E)-3-naphthalen-1-yl-N-(2-nitrophenyl)prop-2-enamide
3-Naphthalen-1-yl-N-(2-nitro-phenyl)-acrylamide
MFCD02975571

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

ZINC04547792 [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: 584.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.0±30.1 °C
    Index of Refraction: 1.740
    Molar Refractivity: 95.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1631.15
    ACD/KOC (pH 5.5): 6935.88
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1631.09
    ACD/KOC (pH 7.4): 6935.59
    Polar Surface Area: 75 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 237.3±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-011  (Modified Grain method)
    Subcooled liquid VP: 4.25E-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):  0.949
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5011
   Biowin2 (Non-Linear Model)     :   0.2093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2719  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1931
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1426
 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):  5.67E-007 Pa (4.25E-009 mm Hg)
  Log Koa (Koawin est  ): 14.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29 
       Octanol/air (Koa) model:  83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3788 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  48.0388 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.828 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.672 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.952E+004
      Log Koc:  4.597 

 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 = 2.559 (BCF = 361.9)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.493E+008  hours   (3.539E+007 days)
    Half-Life from Model Lake : 9.265E+009  hours   (3.86E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.00269         4.65         1000       
   Water     10.7            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.3             8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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