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Search term: MF = 'C_{19}H_{19}F_{2}NO'
ChemSpider 2D Image | (2E)-N-(3,4-Difluorophenyl)-3-(4-isobutylphenyl)acrylamide | C19H19F2NO

(2E)-N-(3,4-Difluorophenyl)-3-(4-isobutylphenyl)acrylamide

  • Molecular FormulaC19H19F2NO
  • Average mass315.357 Da
  • Monoisotopic mass315.143463 Da
  • ChemSpider ID4814744

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(3,4-Difluorophenyl)-3-(4-isobutylphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(3,4-Difluorophényl)-3-(4-isobutylphényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-N-(3,4-Difluorphenyl)-3-(4-isobutylphenyl)acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, N-(3,4-difluorophenyl)-3-[4-(2-methylpropyl)phenyl]-, (2E)- [ACD/Index Name]
MFCD01784495 [MDL number]
(2E)-N-(3,4-difluorophenyl)-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
(E)-N-(3,4-difluorophenyl)-3-(4-isobutylphenyl)-2-propenamide
329778-54-3 [RN]
JS-1623
N-(3,4-DIFLUORO-PHENYL)-3-(4-ISOBUTYL-PHENYL)-ACRYLAMIDE

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 462.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.5±28.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 90.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.45
    ACD/LogD (pH 5.5): 5.25
    ACD/BCF (pH 5.5): 5748.72
    ACD/KOC (pH 5.5): 17088.04
    ACD/LogD (pH 7.4): 5.25
    ACD/BCF (pH 7.4): 5748.17
    ACD/KOC (pH 7.4): 17086.41
    Polar Surface Area: 29 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 266.0±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-008  (Modified Grain method)
    Subcooled liquid VP: 9.03E-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):  0.2293
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.253E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -7.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7578
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5593  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1003
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9936
 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):  0.00012 Pa (9.03E-007 mm Hg)
  Log Koa (Koawin est  ): 13.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  3.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.474 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2007 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  48.8607 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.778 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.627 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): 0.57 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.077E+004
      Log Koc:  4.850 

 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 = 3.482 (BCF = 3036)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+006  hours   (8.461E+004 days)
    Half-Life from Model Lake : 2.215E+007  hours   (9.231E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.00134         4.58         1000       
   Water     2.14            4.32e+003    1000       
   Soil      72.1            8.64e+003    1000       
   Sediment  25.8            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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