ChemSpider 2D Image | 1-nonylimidazole | C12H22N2

1-nonylimidazole

  • Molecular FormulaC12H22N2
  • Average mass194.316 Da
  • Monoisotopic mass194.178299 Da
  • ChemSpider ID168273

More details:

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

1H-Imidazole, 1-nonyl- [ACD/Index Name]
1-Nonyl-1H-imidazol [German] [ACD/IUPAC Name]
1-Nonyl-1H-imidazole [ACD/IUPAC Name]
1-Nonyl-1H-imidazole [French] [ACD/IUPAC Name]
1-nonylimidazole
53657-08-2 [RN]
1-Nonylimidazole?
602-37-9 [RN]
CS-11768
MFCD01088821
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 318.3±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 53.8±3.0 kJ/mol
    Flash Point: 146.3±19.3 °C
    Index of Refraction: 1.498
    Molar Refractivity: 62.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 34.43
    ACD/KOC (pH 5.5): 158.65
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 824.94
    ACD/KOC (pH 7.4): 3801.32
    Polar Surface Area: 18 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 33.4±7.0 dyne/cm
    Molar Volume: 211.9±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00012  (Modified Grain method)
    Subcooled liquid VP: 0.000466 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):  6.269
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.894E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -1.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7635
   Biowin2 (Non-Linear Model)     :   0.8902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0681  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8364  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5544
   Biowin6 (MITI Non-Linear Model):   0.6752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3604
 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):  0.0621 Pa (0.000466 mm Hg)
  Log Koa (Koawin est  ): 6.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-005 
       Octanol/air (Koa) model:  2.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00174 
       Mackay model           :  0.00385 
       Octanol/air (Koa) model:  2.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9432 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2209
      Log Koc:  3.344 

 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 = 1.792 (BCF = 61.9)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.000773 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.478  hours
    Half-Life from Model Lake :      143.9  hours   (5.997 days)

 Removal In Wastewater Treatment:
    Total removal:              64.42  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    53.30  percent
    Total to Air:               10.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.765           5.47         1000       
   Water     15.5            360          1000       
   Soil      77.4            720          1000       
   Sediment  6.32            3.24e+003    0          
     Persistence Time: 443 hr

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