ChemSpider 2D Image | Ethyl 4-({[2-(3,4,5-trimethoxybenzoyl)hydrazino]carbothioyl}amino)benzoate | C20H23N3O6S

Ethyl 4-({[2-(3,4,5-trimethoxybenzoyl)hydrazino]carbothioyl}amino)benzoate

  • Molecular FormulaC20H23N3O6S
  • Average mass433.478 Da
  • Monoisotopic mass433.130768 Da
  • ChemSpider ID1233358

More details:

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

4-({[2-(3,4,5-Triméthoxybenzoyl)hydrazino]carbonothioyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 2-[[[4-(ethoxycarbonyl)phenyl]amino]thioxomethyl]hydrazide [ACD/Index Name]
ethyl 4-({[(3,4,5-trimethoxyphenyl)formohydrazido]methanethioyl}amino)benzoate
Ethyl 4-({[2-(3,4,5-trimethoxybenzoyl)hydrazino]carbonothioyl}amino)benzoate [ACD/IUPAC Name]
Ethyl 4-({[2-(3,4,5-trimethoxybenzoyl)hydrazino]carbothioyl}amino)benzoate
ethyl 4-({[2-(3,4,5-trimethoxybenzoyl)hydrazinyl]carbothioyl}amino)benzoate
Ethyl-4-({[2-(3,4,5-trimethoxybenzoyl)hydrazino]carbonothioyl}amino)benzoat [German] [ACD/IUPAC Name]
444286-07-1 [RN]
ethyl 4-(2-(3,4,5-trimethoxybenzoyl)hydrazinecarbothioamido)benzoate
ethyl 4-[({2-[(3,4,5-trimethoxyphenyl)carbonyl]hydrazinyl}carbonothioyl)amino]benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.614
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.27
    ACD/KOC (pH 5.5): 614.87
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.36
    ACD/KOC (pH 7.4): 582.49
    Polar Surface Area: 139 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 333.8±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-013  (Modified Grain method)
    Subcooled liquid VP: 5.56E-011 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):  21.88
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.754E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -16.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3212
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1529  (months      )
   Biowin4 (Primary Survey Model) :   3.8881  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2060
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1092
 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):  7.41E-009 Pa (5.56E-011 mm Hg)
  Log Koa (Koawin est  ): 19.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  405 
       Octanol/air (Koa) model:  2.7E+006 
   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 = 172.9092 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 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    :  418.3
      Log Koc:  2.621 

 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 = 1.047 (BCF = 11.13)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.944E+015  hours   (1.227E+014 days)
    Half-Life from Model Lake : 3.212E+016  hours   (1.338E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       7.49e-008       1.48         1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

    Click to predict properties on the Chemicalize site


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