ChemSpider 2D Image | (2E)-N,N-Diallyl-3-(4-fluorophenyl)acrylamide | C15H16FNO

(2E)-N,N-Diallyl-3-(4-fluorophenyl)acrylamide

  • Molecular FormulaC15H16FNO
  • Average mass245.292 Da
  • Monoisotopic mass245.121597 Da
  • ChemSpider ID1773492

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N,N-Diallyl-3-(4-fluorophenyl)acrylamide [ACD/IUPAC Name]
(2E)-N,N-Diallyl-3-(4-fluorophényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-N,N-Diallyl-3-(4-fluorphenyl)acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(4-fluorophenyl)-N,N-di-2-propen-1-yl-, (2E)- [ACD/Index Name]
(2E)-3-(4-fluorophenyl)-N,N-diprop-2-enylprop-2-enamide
(E)-3-(4-fluorophenyl)-N,N-bis(prop-2-enyl)prop-2-enamide
(E)-N,N-diallyl-3-(4-fluorophenyl)-2-propenamide
2-propenamide, 3-(4-fluorophenyl)-N,N-di-2-propenyl-
2-propenamide, 3-(4-fluorophenyl)-N,N-di-2-propenyl-, (2E)-
39085-01-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03257469 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 388.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 188.5±27.9 °C
    Index of Refraction: 1.554
    Molar Refractivity: 73.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 100.54
    ACD/KOC (pH 5.5): 943.83
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 100.54
    ACD/KOC (pH 7.4): 943.83
    Polar Surface Area: 20 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 228.2±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000166 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):  31.92
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.942E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -6.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0309
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1959  (months      )
   Biowin4 (Primary Survey Model) :   3.7127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3076
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6497
 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):  0.0221 Pa (0.000166 mm Hg)
  Log Koa (Koawin est  ): 10.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.00575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00487 
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.315 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.2951 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  99.9551 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.319 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.284 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.450000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.500000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     7.972 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.112 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0078 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.489E+004
      Log Koc:  4.173 

 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 = 1.911 (BCF = 81.47)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.582E+005  hours   (1.492E+004 days)
    Half-Life from Model Lake : 3.908E+006  hours   (1.628E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.0103          1.98         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.676           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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