ChemSpider 2D Image | 4-chloro-N-{[2-(2-methylbenzoyl)hydrazino]carbothioyl}benzamide | C16H14ClN3O2S

4-chloro-N-{[2-(2-methylbenzoyl)hydrazino]carbothioyl}benzamide

  • Molecular FormulaC16H14ClN3O2S
  • Average mass347.819 Da
  • Monoisotopic mass347.049530 Da
  • ChemSpider ID1404477

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

4-Chlor-N-{[2-(2-methylbenzoyl)hydrazino]carbonothioyl}benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-{[2-(2-methylbenzoyl)hydrazino]carbonothioyl}benzamide [ACD/IUPAC Name]
4-Chloro-N-{[2-(2-méthylbenzoyl)hydrazino]carbonothioyl}benzamide [French] [ACD/IUPAC Name]
4-chloro-N-{[2-(2-methylbenzoyl)hydrazino]carbothioyl}benzamide
Benzoic acid, 2-methyl-, 2-[[(4-chlorobenzoyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-({[(4-CHLOROPHENYL)FORMAMIDO]METHANETHIOYL}AMINO)-2-METHYLBENZAMIDE
(4-chlorophenyl)-N-({[(2-methylphenyl)carbonylamino]amino}thioxomethyl)carboxamide
4-chloro-N-({2-[(2-methylphenyl)carbonyl]hydrazinyl}carbonothioyl)benzamide
4-chloro-N-[[(2-methylbenzoyl)amino]carbamothioyl]benzamide
4-Chloro-N-[N'-(2-methyl-benzoyl)-hydrazinocarbothioyl]-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41563786 [DBID]
ZINC02135546 [DBID]

    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: 1.651
    Molar Refractivity: 93.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 43.16
    ACD/KOC (pH 5.5): 513.80
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 24.76
    ACD/KOC (pH 7.4): 294.82
    Polar Surface Area: 102 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 256.5±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-013  (Modified Grain method)
    Subcooled liquid VP: 1.41E-010 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):  13.21
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -10.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6644
   Biowin2 (Non-Linear Model)     :   0.3368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0949  (months      )
   Biowin4 (Primary Survey Model) :   3.3175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4556
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2693
 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):  1.88E-008 Pa (1.41E-010 mm Hg)
  Log Koa (Koawin est  ): 13.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  160 
       Octanol/air (Koa) model:  23.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.0266 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.604 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    :  903.1
      Log Koc:  2.956 

 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 = 1.720 (BCF = 52.52)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.102E+009  hours   (1.293E+008 days)
    Half-Life from Model Lake : 3.384E+010  hours   (1.41E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.0153          3.21         1000       
   Water     11              1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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