ChemSpider 2D Image | MFCD00159653 | C7H12N2

MFCD00159653

  • Molecular FormulaC7H12N2
  • Average mass124.184 Da
  • Monoisotopic mass124.100044 Da
  • ChemSpider ID123442

More details:

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

15802-80-9 [RN]
1H-Pyrazole, 3-(1,1-dimethylethyl)- [ACD/Index Name]
1H-pyrazole, 5-(1,1-dimethylethyl)-
3-(1,1-Dimethylethyl)-1H-pyrazole
3-(2-Methyl-2-propanyl)-1H-pyrazol [German] [ACD/IUPAC Name]
3-(2-Methyl-2-propanyl)-1H-pyrazole [ACD/IUPAC Name]
3-(2-Méthyl-2-propanyl)-1H-pyrazole [French] [ACD/IUPAC Name]
3-tert-Butyl-1H-pyrazole
5-tert-butyl-1H-pyrazole
5-tert-butylpyrazole
More...

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

MFCD00127337 [DBID]
Bionet2_000181 [DBID]
ZINC04002959 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 219.1±9.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.7±3.0 kJ/mol
    Flash Point: 87.9±11.7 °C
    Index of Refraction: 1.494
    Molar Refractivity: 37.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.59
    ACD/KOC (pH 5.5): 311.94
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 22.04
    ACD/KOC (pH 7.4): 318.45
    Polar Surface Area: 29 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 127.7±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0437  (Modified Grain method)
    Subcooled liquid VP: 0.0585 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):  2019
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4399.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.537E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -3.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5045
   Biowin2 (Non-Linear Model)     :   0.3827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4280
   Biowin6 (MITI Non-Linear Model):   0.4105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0723
 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):  7.8 Pa (0.0585 mm Hg)
  Log Koa (Koawin est  ): 5.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-007 
       Octanol/air (Koa) model:  5.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.39E-005 
       Mackay model           :  3.08E-005 
       Octanol/air (Koa) model:  4.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8145 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.39
      Log Koc:  1.841 

 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 = 0.815 (BCF = 6.538)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       69.6  hours   (2.9 days)
    Half-Life from Model Lake :      852.7  hours   (35.53 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.234           3.22         1000       
   Water     31.7            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 741 hr

    Click to predict properties on the Chemicalize site


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