ChemSpider 2D Image | (2E)-N-(1,3-Benzodioxol-5-yl)-3-(3-fluorophenyl)acrylamide | C16H12FNO3

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

  • Molecular FormulaC16H12FNO3
  • Average mass285.270 Da
  • Monoisotopic mass285.080109 Da
  • ChemSpider ID1577584

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(1,3-Benzodioxol-5-yl)-3-(3-fluorophenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(1,3-Benzodioxol-5-yl)-3-(3-fluorophényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-N-(1,3-Benzodioxol-5-yl)-3-(3-fluorphenyl)acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, N-1,3-benzodioxol-5-yl-3-(3-fluorophenyl)-, (2E)- [ACD/Index Name]
(2E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enamide
(2E)-N-(2H-1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enamide
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enamide
(E)-N-(benzo[d][1,3]dioxol-5-yl)-3-(3-fluorophenyl)acrylamide
112632-96-9 [RN]
609792-99-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02641669 [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: 481.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 245.0±28.7 °C
    Index of Refraction: 1.673
    Molar Refractivity: 77.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 96.90
    ACD/KOC (pH 5.5): 919.24
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 96.90
    ACD/KOC (pH 7.4): 919.24
    Polar Surface Area: 48 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 206.8±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-008  (Modified Grain method)
    Subcooled liquid VP: 6.69E-007 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):  987.2
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7465 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.171E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6828
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0903  (months      )
   Biowin4 (Primary Survey Model) :   3.6356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0939
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1156
 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):  8.92E-005 Pa (6.69E-007 mm Hg)
  Log Koa (Koawin est  ): 10.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0336 
       Octanol/air (Koa) model:  0.0106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.548 
       Mackay model           :  0.729 
       Octanol/air (Koa) model:  0.459 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.4018 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 249.0618 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.521 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.515 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.235000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     7.285000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.411 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.775 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.2
      Log Koc:  2.368 

 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 = 0.364 (BCF = 2.312)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.271E+007  hours   (3.03E+006 days)
    Half-Life from Model Lake : 7.932E+008  hours   (3.305E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000344        0.843        1000       
   Water     37.2            1.44e+003    1000       
   Soil      62.7            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

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