ChemSpider 2D Image | (2E)-3-(1,3-Benzodioxol-5-yl)-N-(2-methoxy-5-nitrophenyl)acrylamide | C17H14N2O6

(2E)-3-(1,3-Benzodioxol-5-yl)-N-(2-methoxy-5-nitrophenyl)acrylamide

  • Molecular FormulaC17H14N2O6
  • Average mass342.303 Da
  • Monoisotopic mass342.085175 Da
  • ChemSpider ID762917

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1,3-Benzodioxol-5-yl)-N-(2-methoxy-5-nitrophenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-N-(2-methoxy-5-nitrophenyl)acrylamide [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-N-(2-méthoxy-5-nitrophényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-nitrophenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-nitrophenyl)-2-propenamide
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
349427-65-2 [RN]
3-Benzo[1,3]dioxol-5-yl-N-(2-methoxy-5-nitro-phenyl)-acrylamide
MFCD02039298

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

ZINC00441698 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 593.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 312.9±30.1 °C
    Index of Refraction: 1.686
    Molar Refractivity: 90.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 147.97
    ACD/KOC (pH 5.5): 1244.57
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 147.96
    ACD/KOC (pH 7.4): 1244.50
    Polar Surface Area: 103 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 238.4±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-011  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  5.207
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.621E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -14.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8854
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0445  (months      )
   Biowin4 (Primary Survey Model) :   3.6823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3003
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3310
 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):  5.96E-007 Pa (4.47E-009 mm Hg)
  Log Koa (Koawin est  ): 17.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03 
       Octanol/air (Koa) model:  2.41E+005 
   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 =  44.6485 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  47.3085 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.875 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.713 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    :  3399
      Log Koc:  3.531 

 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 = 1.763 (BCF = 57.95)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.742E+013  hours   (1.143E+012 days)
    Half-Life from Model Lake : 2.992E+014  hours   (1.247E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       5.85e-008       4.71         1000       
   Water     9.93            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.403           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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