ChemSpider 2D Image | 1-benzoyl-4-(2-tolyl)thiosemicarbazide | C15H15N3OS

1-benzoyl-4-(2-tolyl)thiosemicarbazide

  • Molecular FormulaC15H15N3OS
  • Average mass285.364 Da
  • Monoisotopic mass285.093567 Da
  • ChemSpider ID2299905

More details:

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

1-benzoyl-4-(2-tolyl)thiosemicarbazide
2-Benzoyl-N-(2-methylphenyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-Benzoyl-N-(2-methylphenyl)hydrazinecarbothioamide [ACD/IUPAC Name]
2-Benzoyl-N-(2-méthylphényl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(2-methylphenyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
1-B-2-Ttsc
1-Benzoyl-4-(ortho-tolyl)thiosemicarbazide
97524-30-6 [RN]
N-({[(2-methylphenyl)amino]thioxomethyl}amino)benzamide
N-{[(2-METHYLPHENYL)CARBAMOTHIOYL]AMINO}BENZAMIDE

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: 1.682
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.79
ACD/KOC (pH 5.5): 520.49
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 40.86
ACD/KOC (pH 7.4): 485.68
Polar Surface Area: 85 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 223.7±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-010  (Modified Grain method)
    Subcooled liquid VP: 6.81E-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):  42.7
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.395E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -10.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0046
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2677
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7443
 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):  9.08E-006 Pa (6.81E-008 mm Hg)
  Log Koa (Koawin est  ): 13.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  22.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.7060 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.3
      Log Koc:  2.685 

 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 = 1.593 (BCF = 39.2)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.834E+009  hours   (1.597E+008 days)
    Half-Life from Model Lake : 4.182E+010  hours   (1.743E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       3.69e-005       2.09         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.281           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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