ChemSpider 2D Image | (2Z)-2-[(1,3-Dimethyl-1H-pyrazol-4-yl)methylene]-N-phenylhydrazinecarbothioamide | C13H15N5S

(2Z)-2-[(1,3-Dimethyl-1H-pyrazol-4-yl)methylene]-N-phenylhydrazinecarbothioamide

  • Molecular FormulaC13H15N5S
  • Average mass273.357 Da
  • Monoisotopic mass273.104828 Da
  • ChemSpider ID4541225

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[(1,3-Dimethyl-1H-pyrazol-4-yl)methylen]-N-phenylhydrazincarbothioamid [German] [ACD/IUPAC Name]
(2Z)-2-[(1,3-Dimethyl-1H-pyrazol-4-yl)methylene]-N-phenylhydrazinecarbothioamide [ACD/IUPAC Name]
(2Z)-2-[(1,3-Diméthyl-1H-pyrazol-4-yl)méthylène]-N-phénylhydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-N-phenyl-, (2Z)- [ACD/Index Name]

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

ZINC00138688 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 429.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.5±29.3 °C
Index of Refraction: 1.647
Molar Refractivity: 80.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.25
ACD/KOC (pH 5.5): 1311.75
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.13
ACD/KOC (pH 7.4): 1310.74
Polar Surface Area: 86 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 221.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-007  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  21.62
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.179E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -7.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0103
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1070
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5044
 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):  0.000545 Pa (4.09E-006 mm Hg)
  Log Koa (Koawin est  ): 11.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0055 
       Octanol/air (Koa) model:  0.0497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  0.799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.5690 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  441.9
      Log Koc:  2.645 

 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 = 1.922 (BCF = 83.52)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.184E+006  hours   (1.327E+005 days)
    Half-Life from Model Lake : 3.474E+007  hours   (1.447E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.0027          1.21         1000       
   Water     12.1            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.692           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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