ChemSpider 2D Image | (2E)-N-(4-Chloro-2,5-dimethoxyphenyl)-3-(4-fluorophenyl)acrylamide | C17H15ClFNO3

(2E)-N-(4-Chloro-2,5-dimethoxyphenyl)-3-(4-fluorophenyl)acrylamide

  • Molecular FormulaC17H15ClFNO3
  • Average mass335.757 Da
  • Monoisotopic mass335.072449 Da
  • ChemSpider ID1321690

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(4-Chloro-2,5-dimethoxyphenyl)-3-(4-fluorophenyl)acrylamide
(2E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
2-propenamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-, (2E)-
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
464909-77-1 [RN]
MFCD01338748
N-(4-Chloro-2,5-dimethoxy-phenyl)-3-(4-fluoro-phenyl)-acrylamide

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

ZINC01930562 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 515.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.6±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 982.03
    ACD/KOC (pH 5.5): 4823.51
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 981.87
    ACD/KOC (pH 7.4): 4822.71
    Polar Surface Area: 48 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 255.5±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  7.34
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.535E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -10.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0693
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6732  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3164
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6568
 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):  2.25E-005 Pa (1.69E-007 mm Hg)
  Log Koa (Koawin est  ): 14.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  46.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.828 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.5128 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 145.1728 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.901 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.884 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): 0.871 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4102
      Log Koc:  3.613 

 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 = 2.016 (BCF = 103.7)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.433E+009  hours   (1.014E+008 days)
    Half-Life from Model Lake : 2.654E+010  hours   (1.106E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       6.22e-006       1.69         1000       
   Water     4.74            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.561           3.89e+004    0          
     Persistence Time: 7.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement