ChemSpider 2D Image | Propyl 4-{[(2-{4-[(2,4-dichlorophenyl)amino]-4-oxobutanoyl}hydrazino)carbonothioyl]amino}-4-oxobutanoate | C18H22Cl2N4O5S

Propyl 4-{[(2-{4-[(2,4-dichlorophenyl)amino]-4-oxobutanoyl}hydrazino)carbonothioyl]amino}-4-oxobutanoate

  • Molecular FormulaC18H22Cl2N4O5S
  • Average mass477.362 Da
  • Monoisotopic mass476.068787 Da
  • ChemSpider ID4115199

More details:

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

4-{[(2-{4-[(2,4-Dichlorophényl)amino]-4-oxobutanoyl}hydrazino)carbonothioyl]amino}-4-oxobutanoate de propyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(2,4-dichlorophenyl)amino]-4-oxo-, 2-[[(1,4-dioxo-4-propoxybutyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
Propyl 4-{[(2-{4-[(2,4-dichlorophenyl)amino]-4-oxobutanoyl}hydrazino)carbonothioyl]amino}-4-oxobutanoate [ACD/IUPAC Name]
Propyl-4-{[(2-{4-[(2,4-dichlorphenyl)amino]-4-oxobutanoyl}hydrazino)carbonothioyl]amino}-4-oxobutanoat [German] [ACD/IUPAC Name]

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: 1.600
Molar Refractivity: 116.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.07
ACD/KOC (pH 5.5): 193.52
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 4.64
ACD/KOC (pH 7.4): 81.12
Polar Surface Area: 158 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 340.6±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-018  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  65.71
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.965E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -18.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7499
   Biowin2 (Non-Linear Model)     :   0.8404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7628  (months      )
   Biowin4 (Primary Survey Model) :   3.4682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1501
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1423
 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):  1.99E-012 Pa (1.49E-014 mm Hg)
  Log Koa (Koawin est  ): 20.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+006 
       Octanol/air (Koa) model:  3.85E+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 =  85.6674 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2335
      Log Koc:  3.368 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.789E-002  L/mol-sec
  Kb Half-Life at pH 8:     211.730  days   
  Kb Half-Life at pH 7:       5.797  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.366 (BCF = 2.321)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.42E+017  hours   (1.425E+016 days)
    Half-Life from Model Lake : 3.731E+018  hours   (1.555E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       5.66e-006       3            1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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