ChemSpider 2D Image | 1,5-Dimethyl-2-phenyl-1H-pyrazole-3(2H)-thione | C11H12N2S

1,5-Dimethyl-2-phenyl-1H-pyrazole-3(2H)-thione

  • Molecular FormulaC11H12N2S
  • Average mass204.291 Da
  • Monoisotopic mass204.072113 Da
  • ChemSpider ID680788

More details:






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

1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-thion [German] [ACD/IUPAC Name]
1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazole-3-thione [ACD/IUPAC Name]
1,5-Diméthyl-2-phényl-1,2-dihydro-3H-pyrazole-3-thione [French] [ACD/IUPAC Name]
1,5-Dimethyl-2-phenyl-1,2-dihydro-pyrazole-3-thione
1,5-Dimethyl-2-phenyl-1H-pyrazole-3(2H)-thione
1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazole-3-thione
3H-Pyrazole-3-thione, 1,2-dihydro-1,5-dimethyl-2-phenyl- [ACD/Index Name]
5702-69-2 [RN]
MFCD00462164 [MDL number]
1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazole-3-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00222512 [DBID]
CBDivE_010147 [DBID]
MLS000104396 [DBID]
SMR000054331 [DBID]
ZINC00270761 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 290.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.0±3.0 kJ/mol
    Flash Point: 129.5±22.6 °C
    Index of Refraction: 1.680
    Molar Refractivity: 62.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.65
    ACD/KOC (pH 5.5): 354.65
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.74
    ACD/KOC (pH 7.4): 355.92
    Polar Surface Area: 39 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 59.0±5.0 dyne/cm
    Molar Volume: 165.1±5.0 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) =  1.65
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  352.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  124.76  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.15E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000113 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):  1634
           log Kow used: 1.65 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4432.6 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.19E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.892E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.65  (KowWin est)
      Log Kaw used:  -4.532  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.182
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7784
       Biowin2 (Non-Linear Model)     :   0.8707
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7697  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5579  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1525
       Biowin6 (MITI Non-Linear Model):   0.0627
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3444
     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):  0.0151 Pa (0.000113 mm Hg)
      Log Koa (Koawin est  ): 6.182
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000199 
           Octanol/air (Koa) model:  3.73E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00714 
           Mackay model           :  0.0157 
           Octanol/air (Koa) model:  2.99E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  65.9573 E-12 cm3/molecule-sec
          Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.946 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  114.7
          Log Koc:  2.060 
    
     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 = 0.567 (BCF = 3.694)
           log Kow used: 1.65 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.19E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1165  hours   (48.56 days)
        Half-Life from Model Lake : 1.283E+004  hours   (534.7 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.07  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.93  percent
        Total to Air:                0.04  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.404           3.35         1000       
       Water     36.4            360          1000       
       Soil      63.2            720          1000       
       Sediment  0.0945          3.24e+003    0          
         Persistence Time: 393 hr
    
    
    
    
                        

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