ChemSpider 2D Image | 1-Dodecyl-1H-imidazole | C15H28N2

1-Dodecyl-1H-imidazole

  • Molecular FormulaC15H28N2
  • Average mass236.396 Da
  • Monoisotopic mass236.225250 Da
  • ChemSpider ID70385

More details:

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

1-Dodecyl-1H-imidazol [German] [ACD/IUPAC Name]
1-Dodecyl-1H-imidazole [ACD/IUPAC Name]
1-Dodécyl-1H-imidazole [French] [ACD/IUPAC Name]
1-Dodecylimidazole
1H-Imidazole, 1-dodecyl- [ACD/Index Name]
224-314-4 [EINECS]
4303-67-7 [RN]
609993 [Beilstein]
N-Laurylimidazole
T5N CNJ A12 [WLN]
More...

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

Q11NXV80S7 [DBID]
BRN 0609993 [DBID]
e2 [DBID]
NSC 307267 [DBID]
NSC307267 [DBID]
UNII:Q11NXV80S7 [DBID]
UNII-Q11NXV80S7 [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: 364.2±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 174.1±19.3 °C
    Index of Refraction: 1.496
    Molar Refractivity: 76.0±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 327.56
    ACD/KOC (pH 5.5): 800.13
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 7753.40
    ACD/KOC (pH 7.4): 18939.06
    Polar Surface Area: 18 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 33.3±7.0 dyne/cm
    Molar Volume: 260.2±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-006  (Modified Grain method)
    Subcooled liquid VP: 6.62E-005 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):  0.2079
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -1.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7434
   Biowin2 (Non-Linear Model)     :   0.8169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7757  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5775
   Biowin6 (MITI Non-Linear Model):   0.6911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4384
 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):  0.00883 Pa (6.62E-005 mm Hg)
  Log Koa (Koawin est  ): 7.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00034 
       Octanol/air (Koa) model:  3.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0121 
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  0.000272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1824 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.386E+004
      Log Koc:  4.142 

 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 = 2.426 (BCF = 266.8)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.066  hours
    Half-Life from Model Lake :      151.5  hours   (6.311 days)

 Removal In Wastewater Treatment:
    Total removal:              92.45  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    90.36  percent
    Total to Air:                1.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.334           5.02         1000       
   Water     6.84            360          1000       
   Soil      42.4            720          1000       
   Sediment  50.4            3.24e+003    0          
     Persistence Time: 819 hr

    Click to predict properties on the Chemicalize site


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