ChemSpider 2D Image | 3,5-Di(2-thienyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide | C12H11N3S3

3,5-Di(2-thienyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide

  • Molecular FormulaC12H11N3S3
  • Average mass293.431 Da
  • Monoisotopic mass293.011505 Da
  • ChemSpider ID9675086

More details:

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

1H-Pyrazole-1-carbothioamide, 4,5-dihydro-3,5-di-2-thienyl- [ACD/Index Name]
3,5-Di(2-thienyl)-4,5-dihydro-1H-pyrazol-1-carbothioamid [German] [ACD/IUPAC Name]
3,5-Di(2-thienyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide [ACD/IUPAC Name]
3,5-Di(2-thiényl)-4,5-dihydro-1H-pyrazole-1-carbothioamide [French] [ACD/IUPAC Name]
3,5-di(thiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
870680-39-0 [RN]
1-thiocarbamoyl-3-(thiophen-2-yl)-5-(thiophen-2-yl)-4,5-dihydrapyrazole
3,5-BIS(THIOPHEN-2-YL)-4,5-DIHYDROPYRAZOLE-1-CARBOTHIOAMIDE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 469.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.9±31.5 °C
Index of Refraction: 1.810
Molar Refractivity: 82.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.57
ACD/KOC (pH 5.5): 552.41
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.58
ACD/KOC (pH 7.4): 552.44
Polar Surface Area: 130 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 65.9±7.0 dyne/cm
Molar Volume: 190.3±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  1.87
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.203E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8180
   Biowin2 (Non-Linear Model)     :   0.8225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0251
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3913
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 11.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.7124 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.132E+004
      Log Koc:  4.054 

 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 = 2.776 (BCF = 597.4)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.643E+005  hours   (4.018E+004 days)
    Half-Life from Model Lake : 1.052E+007  hours   (4.383E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0125          3.22         1000       
   Water     10.5            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  8.06            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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