ChemSpider 2D Image | 1-Isopropylimidazole | C6H10N2

1-Isopropylimidazole

  • Molecular FormulaC6H10N2
  • Average mass110.157 Da
  • Monoisotopic mass110.084396 Da
  • ChemSpider ID8351618

More details:

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

1-(1-methylethyl)-1H-Imidazole
1-(propan-2-yl)-1H-imidazole
1H-Imidazole, 1-(1-methylethyl)- [ACD/Index Name]
1-Isopropyl-1H-imidazol [German] [ACD/IUPAC Name]
1-Isopropyl-1H-imidazole [ACD/IUPAC Name]
1-Isopropyl-1H-imidazole [French] [ACD/IUPAC Name]
1-Isopropylimidazole
4532-96-1 [RN]
(methylethyl)imidazole
1-Isopropylimidazole (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00234239 [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: 203.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.2±3.0 kJ/mol
    Flash Point: 76.7±18.7 °C
    Index of Refraction: 1.513
    Molar Refractivity: 34.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.67
    ACD/LogD (pH 5.5): -0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.75
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.70
    ACD/KOC (pH 7.4): 44.82
    Polar Surface Area: 18 Å2
    Polarizability: 13.6±0.5 10-24cm3
    Surface Tension: 31.5±7.0 dyne/cm
    Molar Volume: 114.0±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.121  (Mean VP of Antoine & Grain methods)

 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) =  14641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.173E-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:  -2.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9557  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3592
   Biowin6 (MITI Non-Linear Model):   0.4122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2248
 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):  14.9 Pa (0.112 mm Hg)
  Log Koa (Koawin est  ): 3.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-007 
       Octanol/air (Koa) model:  1.38E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-006 
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  1.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2746 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.17E-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:  0.000141 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.429  hours
    Half-Life from Model Lake :      147.2  hours   (6.135 days)

 Removal In Wastewater Treatment:
    Total removal:               8.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                6.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.02            6.71         1000       
   Water     41.2            360          1000       
   Soil      56.7            720          1000       
   Sediment  0.0983          3.24e+003    0          
     Persistence Time: 248 hr

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