ChemSpider 2D Image | 2-[(4-Chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-cyclohexylhydrazinecarbothioamide | C12H18ClN5OS

2-[(4-Chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-cyclohexylhydrazinecarbothioamide

  • Molecular FormulaC12H18ClN5OS
  • Average mass315.822 Da
  • Monoisotopic mass315.092072 Da
  • ChemSpider ID736479

More details:

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

1H-Pyrazole-3-carboxylic acid, 4-chloro-1-methyl-, 2-[(cyclohexylamino)thioxomethyl]hydrazide [ACD/Index Name]
2-[(4-Chlor-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-cyclohexylhydrazincarbothioamid [German] [ACD/IUPAC Name]
2-[(4-Chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-cyclohexylhydrazinecarbothioamide [ACD/IUPAC Name]
2-[(4-Chloro-1-méthyl-1H-pyrazol-3-yl)carbonyl]-N-cyclohexylhydrazinecarbothioamide [French] [ACD/IUPAC Name]
(4-chloro-1-methylpyrazol-3-yl)-N-{[(cyclohexylamino)thioxomethyl]amino}carboxamide
1-[(4-chloro-1-methyl-pyrazole-3-carbonyl)amino]-3-cyclohexyl-thiourea

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

MLS000700615 [DBID]
SMR000228034 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 81.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.54
ACD/KOC (pH 5.5): 85.99
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.08
ACD/KOC (pH 7.4): 74.79
Polar Surface Area: 103 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 212.9±7.0 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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-010  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  141.2
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5863.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.680E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -12.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6249
   Biowin2 (Non-Linear Model)     :   0.3100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2404  (months      )
   Biowin4 (Primary Survey Model) :   3.4322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3479
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8697
 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):  6.61E-006 Pa (4.96E-008 mm Hg)
  Log Koa (Koawin est  ): 14.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.454 
       Octanol/air (Koa) model:  47.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.0827 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.56
      Log Koc:  1.619 

 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 = 0.965 (BCF = 9.222)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.686E+010  hours   (2.369E+009 days)
    Half-Life from Model Lake : 6.203E+011  hours   (2.584E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       3.1e-006        1.36         1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 2.05e+003 hr

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