ChemSpider 2D Image | ethyl 4-{[(3-methylbutanehydrazido)methanethioyl]amino}benzoate | C15H21N3O3S

ethyl 4-{[(3-methylbutanehydrazido)methanethioyl]amino}benzoate

  • Molecular FormulaC15H21N3O3S
  • Average mass323.410 Da
  • Monoisotopic mass323.130371 Da
  • ChemSpider ID1622564

More details:

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

4-({[2-(3-Méthylbutanoyl)hydrazino]carbonothioyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[2-(3-methyl-1-oxobutyl)hydrazinyl]thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-({[2-(3-methylbutanoyl)hydrazino]carbonothioyl}amino)benzoate [ACD/IUPAC Name]
Ethyl 4-({[2-(3-methylbutanoyl)hydrazino]carbothioyl}amino)benzoate
ethyl 4-({[2-(3-methylbutanoyl)hydrazinyl]carbothioyl}amino)benzoate
ethyl 4-{[(3-methylbutanehydrazido)methanethioyl]amino}benzoate
Ethyl-4-({[2-(3-methylbutanoyl)hydrazino]carbonothioyl}amino)benzoat [German] [ACD/IUPAC Name]
519043-92-6 [RN]
benzoic acid, 4-[[[2-(3-methyl-1-oxobutyl)hydrazino]thioxomethyl]amino]-, ethyl ester
ethyl 4-({[(3-methylbutanoylamino)amino]thioxomethyl}amino)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02784531 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.591
    Molar Refractivity: 89.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.55
    ACD/KOC (pH 5.5): 343.98
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 23.82
    ACD/KOC (pH 7.4): 333.75
    Polar Surface Area: 112 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 265.9±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-010  (Modified Grain method)
    Subcooled liquid VP: 5.2E-008 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):  105.7
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  342.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.436E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -12.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9779
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5705  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8155  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0704
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2942
 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):  6.93E-006 Pa (5.2E-008 mm Hg)
  Log Koa (Koawin est  ): 14.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  46.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.7137 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.4
      Log Koc:  2.166 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.194E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.456  years  
  Kb Half-Life at pH 7:     354.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.038 (BCF = 10.91)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.461E+010  hours   (1.859E+009 days)
    Half-Life from Model Lake : 4.867E+011  hours   (2.028E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       5.06e-006       2.77         1000       
   Water     18.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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