ChemSpider 2D Image | MFCD00467256 | C11H20N2

MFCD00467256

  • Molecular FormulaC11H20N2
  • Average mass180.290 Da
  • Monoisotopic mass180.162643 Da
  • ChemSpider ID141733

More details:

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

1H-Imidazole, 1-octyl- [ACD/Index Name]
1-Octyl-1H-imidazol [German] [ACD/IUPAC Name]
1-Octyl-1H-imidazole [ACD/IUPAC Name]
1-Octyl-1H-imidazole [French] [ACD/IUPAC Name]
1-Octylimidazole
21252-69-7 [RN]
MFCD00467256
N-Octyl imidazole
1H-Imidazole,1-octyl-
1-OCTYLIMIDAZOLE|1-OCTYL-1H-IMIDAZOLE
More...

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

122643 [DBID]
1393KOH6AL [DBID]
75078_FLUKA [DBID]
UNII:1393KOH6AL [DBID]
UNII-1393KOH6AL [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 302.4±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.1±3.0 kJ/mol
    Flash Point: 136.7±19.3 °C
    Index of Refraction: 1.499
    Molar Refractivity: 57.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 13.28
    ACD/KOC (pH 5.5): 80.25
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 318.20
    ACD/KOC (pH 7.4): 1922.30
    Polar Surface Area: 18 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 33.4±7.0 dyne/cm
    Molar Volume: 195.7±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000308  (Modified Grain method)
    Subcooled liquid VP: 0.000957 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):  19.33
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.780E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -1.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7701
   Biowin2 (Non-Linear Model)     :   0.9082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0991  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8567  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5467
   Biowin6 (MITI Non-Linear Model):   0.6698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3344
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.128 Pa (0.000957 mm Hg)
  Log Koa (Koawin est  ): 5.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E-005 
       Octanol/air (Koa) model:  1.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000848 
       Mackay model           :  0.00188 
       Octanol/air (Koa) model:  9.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5302 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1198
      Log Koc:  3.078 

 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 = 1.414 (BCF = 25.92)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.000582 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.721  hours
    Half-Life from Model Lake :      142.3  hours   (5.928 days)

 Removal In Wastewater Treatment:
    Total removal:              43.50  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    29.24  percent
    Total to Air:               13.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.828           5.64         1000       
   Water     16.8            360          1000       
   Soil      80              720          1000       
   Sediment  2.34            3.24e+003    0          
     Persistence Time: 422 hr

    Click to predict properties on the Chemicalize site


    Advertisement