ChemSpider 2D Image | 2-(4-tert-Butylbenzoyl)-N-(2,3-dimethylphenyl)hydrazinecarbothioamide | C20H25N3OS

2-(4-tert-Butylbenzoyl)-N-(2,3-dimethylphenyl)hydrazinecarbothioamide

  • Molecular FormulaC20H25N3OS
  • Average mass355.497 Da
  • Monoisotopic mass355.171844 Da
  • ChemSpider ID1247928

More details:

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

2-(4-tert-Butylbenzoyl)-N-(2,3-dimethylphenyl)hydrazinecarbothioamide
Benzoic acid, 4-(1,1-dimethylethyl)-, 2-[[(2,3-dimethylphenyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-(2,3-Dimethylphenyl)-2-[4-(2-methyl-2-propanyl)benzoyl]hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethylphenyl)-2-[4-(2-methyl-2-propanyl)benzoyl]hydrazinecarbothioamide [ACD/IUPAC Name]
N-(2,3-Diméthylphényl)-2-[4-(2-méthyl-2-propanyl)benzoyl]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
[4-(tert-butyl)phenyl]-N-({[(2,3-dimethylphenyl)amino]thioxomethyl}amino)carboxamide
1-[(4-tert-butylbenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
2-[(4-tert-butylphenyl)carbonyl]-N-(2,3-dimethylphenyl)hydrazinecarbothioamide

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

A3207/0136003 [DBID]
ZINC01440134 [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: 1.622
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1523.55
ACD/KOC (pH 5.5): 6603.67
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1432.00
ACD/KOC (pH 7.4): 6206.86
Polar Surface Area: 85 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 306.7±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-011  (Modified Grain method)
    Subcooled liquid VP: 4.53E-009 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):  0.131
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -10.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7139
   Biowin2 (Non-Linear Model)     :   0.5207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9975  (months      )
   Biowin4 (Primary Survey Model) :   3.2498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3825
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7163
 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):  6.04E-007 Pa (4.53E-009 mm Hg)
  Log Koa (Koawin est  ): 15.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97 
       Octanol/air (Koa) model:  2.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.7047 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5714
      Log Koc:  3.757 

 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 = 3.485 (BCF = 3055)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.504E+009  hours   (6.267E+007 days)
    Half-Life from Model Lake : 1.641E+010  hours   (6.836E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.000679        1.22         1000       
   Water     4.35            1.44e+003    1000       
   Soil      62.5            2.88e+003    1000       
   Sediment  33.2            1.3e+004     0          
     Persistence Time: 4.11e+003 hr

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