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Search term: MF = 'C_{12}H_{12}ClN_{5}S'
ChemSpider 2D Image | (2E)-2-[(3-Chloro-5-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]hydrazinecarbothioamide | C12H12ClN5S

(2E)-2-[(3-Chloro-5-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]hydrazinecarbothioamide

  • Molecular FormulaC12H12ClN5S
  • Average mass293.775 Da
  • Monoisotopic mass293.050201 Da
  • ChemSpider ID21261672

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[(3-Chlor-5-methyl-1-phenyl-1H-pyrazol-4-yl)methylen]hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-[(3-Chloro-5-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-[(3-Chloro-5-méthyl-1-phényl-1H-pyrazol-4-yl)méthylène]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[(3-chloro-5-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-, (2E)- [ACD/Index Name]
(2E)-2-[(3-chloro-5-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbothioamide
(E)-[(3-CHLORO-5-METHYL-1-PHENYLPYRAZOL-4-YL)METHYLIDENE]AMINOTHIOUREA
[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea
[(E)-[(3-CHLORO-5-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLIDENE]AMINO]THIOUREA
1415603-99-4 [RN]
3-chloro-5-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde thiosemicarbazone

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 472.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.6±31.5 °C
    Index of Refraction: 1.692
    Molar Refractivity: 79.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 141.33
    ACD/KOC (pH 5.5): 1204.35
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.18
    ACD/KOC (pH 7.4): 1203.05
    Polar Surface Area: 100 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 207.7±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-006 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):  36.28
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.664E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -11.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8182
   Biowin2 (Non-Linear Model)     :   0.8687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2363  (months      )
   Biowin4 (Primary Survey Model) :   3.4003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0438
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7317
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 14.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  86.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5717 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2470
      Log Koc:  3.393 

 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 = 1.613 (BCF = 41.05)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.446E+010  hours   (6.025E+008 days)
    Half-Life from Model Lake : 1.577E+011  hours   (6.573E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       7.04e-007       2.06         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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