ChemSpider 2D Image | N-(2-Chlorophenyl)-4-(2-{[(2E)-3-(4-fluorophenyl)-2-propenoyl]carbamothioyl}hydrazino)-4-oxobutanamide | C20H18ClFN4O3S

N-(2-Chlorophenyl)-4-(2-{[(2E)-3-(4-fluorophenyl)-2-propenoyl]carbamothioyl}hydrazino)-4-oxobutanamide

  • Molecular FormulaC20H18ClFN4O3S
  • Average mass448.898 Da
  • Monoisotopic mass448.077209 Da
  • ChemSpider ID1553730

  • Double-bond stereo - Double-bond stereo

More details:

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

Butanoic acid, 4-[(2-chlorophenyl)amino]-4-oxo-, 2-[[[(2E)-3-(4-fluorophenyl)-1-oxo-2-propen-1-yl]amino]thioxomethyl]hydrazide [ACD/Index Name]
N-(2-Chlorophenyl)-4-(2-{[(2E)-3-(4-fluorophenyl)-2-propenoyl]carbamothioyl}hydrazino)-4-oxobutanamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-4-(2-{[(2E)-3-(4-fluorophényl)-2-propenoyl]carbamothioyl}hydrazino)-4-oxobutanamide [French] [ACD/IUPAC Name]
N-(2-Chlorophenyl)-4-(2-{[(2E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl}hydrazino)-4-oxobutanamide
N-(2-Chlorphenyl)-4-(2-{[(2E)-3-(4-fluorphenyl)-2-propenoyl]carbamothioyl}hydrazino)-4-oxobutanamid [German] [ACD/IUPAC Name]
(2E)-N-[(2-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}hydrazino)carbonothioyl]-3-(4-fluorophenyl)acrylamide
(E)-N-({2-[4-(2-chloroanilino)-4-oxobutanoyl]hydrazino}carbothioyl)-3-(4-fluorophenyl)-2-propenamide
671240-03-2 [RN]
butanoic acid, 4-[(2-chlorophenyl)amino]-4-oxo-, 2-[[[(2E)-3-(4-fluorophenyl)-1-oxo-2-propenyl]amino]thioxomethyl]hydrazide
butanoic acid, 4-[(2-chlorophenyl)amino]-4-oxo-, 2-[[[3-(4-fluorophenyl)-1-oxo-2-propenyl]amino]thioxomethyl]hydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.667
    Molar Refractivity: 117.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.40
    ACD/KOC (pH 5.5): 330.45
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 8.91
    ACD/KOC (pH 7.4): 125.84
    Polar Surface Area: 131 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 315.7±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-017  (Modified Grain method)
    Subcooled liquid VP: 2.2E-014 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):  35.4
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -17.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0383
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4852  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5426
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5604
 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):  2.93E-012 Pa (2.2E-014 mm Hg)
  Log Koa (Koawin est  ): 19.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+006 
       Octanol/air (Koa) model:  1.96E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.1254 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 107.7854 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.221 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.191 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.533E+004
      Log Koc:  4.743 

 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 = 0.771 (BCF = 5.898)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.982E+016  hours   (2.076E+015 days)
    Half-Life from Model Lake : 5.435E+017  hours   (2.264E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.29e-005       2.23         1000       
   Water     25.9            4.32e+003    1000       
   Soil      74              8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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