ChemSpider 2D Image | 3-Methyl-5-(2-thienyl)-1H-pyrazole | C8H8N2S

3-Methyl-5-(2-thienyl)-1H-pyrazole

  • Molecular FormulaC8H8N2S
  • Average mass164.227 Da
  • Monoisotopic mass164.040817 Da
  • ChemSpider ID644772

More details:

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

1224742-92-0 [RN]
1H-Pyrazole, 3-methyl-5-(2-thienyl)-
1H-Pyrazole, 5-methyl-3-(2-thienyl)- [ACD/Index Name]
31618-80-1 [RN]
3-Methyl-5-(2-thienyl)-1H-pyrazole
3-methyl-5-(thiophen-2-yl)-1H-pyrazole
5-Methyl-3-(2-thienyl)-1H-pyrazol [German] [ACD/IUPAC Name]
5-Methyl-3-(2-thienyl)-1H-pyrazole [ACD/IUPAC Name]
5-Méthyl-3-(2-thiényl)-1H-pyrazole [French] [ACD/IUPAC Name]
5-methyl-3-(thiophen-2-yl)-1h-pyrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000104499 [DBID]
SMR000054434 [DBID]
ZINC00168888 [DBID]
ZINC04730701 [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: 335.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.5±3.0 kJ/mol
    Flash Point: 158.7±14.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 46.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.57
    ACD/KOC (pH 5.5): 568.38
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 49.73
    ACD/KOC (pH 7.4): 570.25
    Polar Surface Area: 57 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 132.0±3.0 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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00023 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):  882.1
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  909.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.594E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -5.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7240
   Biowin2 (Non-Linear Model)     :   0.7780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7614  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2979
   Biowin6 (MITI Non-Linear Model):   0.1935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  0.0307 Pa (0.00023 mm Hg)
  Log Koa (Koawin est  ): 7.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-005 
       Octanol/air (Koa) model:  5.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00352 
       Mackay model           :  0.00777 
       Octanol/air (Koa) model:  0.000437 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.9604 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00564 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322.6
      Log Koc:  2.509 

 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 = 0.986 (BCF = 9.691)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4415  hours   (184 days)
    Half-Life from Model Lake : 4.827E+004  hours   (2011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.153           1.43         1000       
   Water     29.5            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.131           3.24e+003    0          
     Persistence Time: 435 hr

    Click to predict properties on the Chemicalize site


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