ChemSpider 2D Image | 3-(2-Chloro-6-fluorophenyl)-N-(4-ethoxyphenyl)acrylamide | C17H15ClFNO2

3-(2-Chloro-6-fluorophenyl)-N-(4-ethoxyphenyl)acrylamide

  • Molecular FormulaC17H15ClFNO2
  • Average mass319.758 Da
  • Monoisotopic mass319.077545 Da
  • ChemSpider ID4315296

More details:

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

2-Propenamide, 3-(2-chloro-6-fluorophenyl)-N-(4-ethoxyphenyl)- [ACD/Index Name]
3-(2-Chlor-6-fluorphenyl)-N-(4-ethoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
3-(2-Chloro-6-fluorophenyl)-N-(4-ethoxyphenyl)acrylamide [ACD/IUPAC Name]
3-(2-Chloro-6-fluorophényl)-N-(4-éthoxyphényl)acrylamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 496.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.3±28.7 °C
Index of Refraction: 1.624
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 767.50
ACD/KOC (pH 5.5): 4043.26
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 767.54
ACD/KOC (pH 7.4): 4043.49
Polar Surface Area: 38 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 248.0±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-009  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  1.347
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -9.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0550
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7667  (months      )
   Biowin4 (Primary Survey Model) :   3.5171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2260
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8247
 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):  4.51E-005 Pa (3.38E-007 mm Hg)
  Log Koa (Koawin est  ): 13.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0666 
       Octanol/air (Koa) model:  19.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.706 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4282 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.0882 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.992 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.913 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): 0.774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.063E+004
      Log Koc:  4.026 

 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 = 2.765 (BCF = 582.6)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+008  hours   (4.406E+006 days)
    Half-Life from Model Lake : 1.154E+009  hours   (4.807E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.00019         3.46         1000       
   Water     7.68            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.59            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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