ChemSpider 2D Image | 2-(2-Chlorophenyl)hydrazinecarbothioamide | C7H8ClN3S

2-(2-Chlorophenyl)hydrazinecarbothioamide

  • Molecular FormulaC7H8ClN3S
  • Average mass201.676 Da
  • Monoisotopic mass201.012741 Da
  • ChemSpider ID2044015

More details:

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

2-(2-Chlorophenyl)hydrazinecarbothioamide [ACD/IUPAC Name]
2-(2-Chlorophényl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
2-(2-Chlorphenyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
877-52-1 [RN]
Hydrazinecarbothioamide, 2-(2-chlorophenyl)- [ACD/Index Name]
(2-chloroanilino)thiourea
(2-CHLOROPHENYL)AMINOTHIOUREA
[(2-chlorophenyl)amino]thiourea
[877-52-1] [RN]
2-(2-Chlorophenyl)-1-hydrazinecarbothioamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03883267 [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: 312.9±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±3.0 kJ/mol
    Flash Point: 143.0±28.4 °C
    Index of Refraction: 1.729
    Molar Refractivity: 55.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 5.58
    ACD/KOC (pH 5.5): 119.14
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 5.57
    ACD/KOC (pH 7.4): 119.04
    Polar Surface Area: 82 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 73.9±3.0 dyne/cm
    Molar Volume: 138.3±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000403 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):  3.868e+004
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6032.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.410E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -7.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6793
   Biowin2 (Non-Linear Model)     :   0.6944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0951
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5158
 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):  0.0537 Pa (0.000403 mm Hg)
  Log Koa (Koawin est  ): 9.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E-005 
       Octanol/air (Koa) model:  0.000378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00201 
       Mackay model           :  0.00445 
       Octanol/air (Koa) model:  0.0293 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.4549 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.73
      Log Koc:  1.776 

 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 = 0.249 (BCF = 1.776)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.079E+006  hours   (1.283E+005 days)
    Half-Life from Model Lake : 3.359E+007  hours   (1.4E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00329         2.66         1000       
   Water     37.7            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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