ChemSpider 2D Image | 3-Isopropyl-1H-pyrazole | C6H10N2

3-Isopropyl-1H-pyrazole

  • Molecular FormulaC6H10N2
  • Average mass110.157 Da
  • Monoisotopic mass110.084396 Da
  • ChemSpider ID10501198

More details:

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

1H-Pyrazole, 3-(1-methylethyl)- [ACD/Index Name]
3-(1-methylethyl)-pyrazole
3-(propan-2-yl)-1H-pyrazole
3-Isopropyl-1H-pyrazol [German] [ACD/IUPAC Name]
3-Isopropyl-1H-pyrazole [ACD/IUPAC Name]
3-Isopropyl-1H-pyrazole [French] [ACD/IUPAC Name]
49633-25-2 [RN]
[49633-25-2] [RN]
106966-25-0 [RN]
1H-pyrazole, 5-(1-methylethyl)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 204.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.3±3.0 kJ/mol
    Flash Point: 82.5±11.7 °C
    Index of Refraction: 1.505
    Molar Refractivity: 33.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.44
    ACD/KOC (pH 5.5): 172.99
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.56
    ACD/KOC (pH 7.4): 175.19
    Polar Surface Area: 29 Å2
    Polarizability: 13.1±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 111.1±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0943  (Modified Grain method)
    Subcooled liquid VP: 0.103 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):  5528
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9151.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.473E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -3.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7498
   Biowin2 (Non-Linear Model)     :   0.8830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8809  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3919
   Biowin6 (MITI Non-Linear Model):   0.4718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4047
 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):  13.7 Pa (0.103 mm Hg)
  Log Koa (Koawin est  ): 5.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  2.7E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-006 
       Mackay model           :  1.75E-005 
       Octanol/air (Koa) model:  2.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.6833 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.03
      Log Koc:  1.681 

 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 = 0.466 (BCF = 2.926)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      86.66  hours   (3.611 days)
    Half-Life from Model Lake :       1033  hours   (43.06 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.409           2.93         1000       
   Water     38.6            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0922          3.24e+003    0          
     Persistence Time: 367 hr

    Click to predict properties on the Chemicalize site


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