ChemSpider 2D Image | MFCD08050412 | C19H30N2

MFCD08050412

  • Molecular FormulaC19H30N2
  • Average mass286.455 Da
  • Monoisotopic mass286.240906 Da
  • ChemSpider ID2526576

More details:

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

13060-28-1 [RN]
1H-Benzimidazole, 2-dodecyl- [ACD/Index Name]
2-DODECYL-1H-1,3-BENZODIAZOLE
2-Dodecyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Dodecyl-1H-benzimidazole [ACD/IUPAC Name]
2-Dodécyl-1H-benzimidazole [French] [ACD/IUPAC Name]
MFCD08050412
2-Dodecyl-1H-benzoimidazole

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 453.2±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 219.8±6.5 °C
    Index of Refraction: 1.544
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 7.42
    ACD/LogD (pH 5.5): 6.92
    ACD/BCF (pH 5.5): 73061.32
    ACD/KOC (pH 5.5): 67470.21
    ACD/LogD (pH 7.4): 7.58
    ACD/BCF (pH 7.4): 335205.38
    ACD/KOC (pH 7.4): 309553.38
    Polar Surface Area: 29 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 293.0±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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-009  (Modified Grain method)
    Subcooled liquid VP: 1.32E-007 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):  0.01078
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -3.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7743
   Biowin2 (Non-Linear Model)     :   0.7960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7896  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3317
   Biowin6 (MITI Non-Linear Model):   0.2547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1952
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 10.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.00995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.443 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6369 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.539E+005
      Log Koc:  5.187 

 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 = 3.058 (BCF = 1143)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      110.3  hours   (4.594 days)
    Half-Life from Model Lake :       1345  hours   (56.03 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0842          2.45         1000       
   Water     3.98            360          1000       
   Soil      30              720          1000       
   Sediment  65.9            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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