ChemSpider 2D Image | 4-(2-{[3-(2-Chlorophenyl)acryloyl]carbamothioyl}hydrazino)-N-(2,4-dichlorophenyl)-4-oxobutanamide | C20H17Cl3N4O3S

4-(2-{[3-(2-Chlorophenyl)acryloyl]carbamothioyl}hydrazino)-N-(2,4-dichlorophenyl)-4-oxobutanamide

  • Molecular FormulaC20H17Cl3N4O3S
  • Average mass499.798 Da
  • Monoisotopic mass498.008698 Da
  • ChemSpider ID3705561

More details:

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

4-(2-{[3-(2-Chlorophenyl)acryloyl]carbamothioyl}hydrazino)-N-(2,4-dichlorophenyl)-4-oxobutanamide [ACD/IUPAC Name]
4-(2-{[3-(2-Chlorophényl)acryloyl]carbamothioyl}hydrazino)-N-(2,4-dichlorophényl)-4-oxobutanamide [French] [ACD/IUPAC Name]
4-(2-{[3-(2-Chlorphenyl)acryloyl]carbamothioyl}hydrazino)-N-(2,4-dichlorphenyl)-4-oxobutanamid [German] [ACD/IUPAC Name]
Butanoic acid, 4-[(2,4-dichlorophenyl)amino]-4-oxo-, 2-[[[3-(2-chlorophenyl)-1-oxo-2-propen-1-yl]amino]thioxomethyl]hydrazide [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.684
Molar Refractivity: 127.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 175.20
ACD/KOC (pH 5.5): 1395.67
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 65.11
ACD/KOC (pH 7.4): 518.68
Polar Surface Area: 131 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 335.4±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  772.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-019  (Modified Grain method)
    Subcooled liquid VP: 1.8E-015 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):  1.974
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.572E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -18.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3826
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3665  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0415  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7072
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2696
 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):  2.4E-013 Pa (1.8E-015 mm Hg)
  Log Koa (Koawin est  ): 21.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+007 
       Octanol/air (Koa) model:  5.13E+008 
   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 = 101.5519 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 104.2119 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.264 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.232 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    :  9.148E+004
      Log Koc:  4.961 

 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 = 1.609 (BCF = 40.64)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+017  hours   (4.661E+015 days)
    Half-Life from Model Lake :  1.22E+018  hours   (5.085E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       3.59e-005       2.3          1000       
   Water     6.85            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  0.193           3.89e+004    0          
     Persistence Time: 6.48e+003 hr

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