ChemSpider 2D Image | (2E)-2-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]hydrazinecarbothioamide | C13H15N5S

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

  • Molecular FormulaC13H15N5S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269189
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylen]hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-[(3,5-Diméthyl-1-phényl-1H-pyrazol-4-yl)méthylène]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-, (2E)- [ACD/Index Name]
[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea
[(E)-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino]thiourea
{[(1E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-azavinyl]amino}aminomethane-1-thione
2-[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-1-hydrazinecarbothioamide
21944-20-7 [RN]
3,5-dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde thiosemicarbazone
More...

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

AO-990/37423013 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-008  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  57.55
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.556E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -11.376  (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)         :   1.0650
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1398
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7012
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 14.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  47.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.5993 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.426 (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 = 1.538 (BCF = 34.55)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.398E+009  hours   (3.916E+008 days)
    Half-Life from Model Lake : 1.025E+011  hours   (4.272E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.32e-006       2.04         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement