ChemSpider 2D Image | 1-Allyl-2-undecyl-1H-benzimidazole | C21H32N2

1-Allyl-2-undecyl-1H-benzimidazole

  • Molecular FormulaC21H32N2
  • Average mass312.492 Da
  • Monoisotopic mass312.256561 Da
  • ChemSpider ID2571080

More details:

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

1-Allyl-2-undecyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Allyl-2-undecyl-1H-benzimidazole [ACD/IUPAC Name]
1-Allyl-2-undécyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-(2-propen-1-yl)-2-undecyl- [ACD/Index Name]
1-prop-2-enyl-2-undecylbenzimidazole
385402-83-5 [RN]
AC1MOOM3
AGN-PC-0KSFW3
AKOS001176362
MCULE-5879937622
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15337378 [DBID]
ZINC08432812 [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: 448.1±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 224.8±22.9 °C
    Index of Refraction: 1.528
    Molar Refractivity: 100.9±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 8.13
    ACD/LogD (pH 5.5): 7.75
    ACD/BCF (pH 5.5): 381026.38
    ACD/KOC (pH 5.5): 275990.50
    ACD/LogD (pH 7.4): 8.08
    ACD/BCF (pH 7.4): 814144.06
    ACD/KOC (pH 7.4): 589712.56
    Polar Surface Area: 18 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 34.7±7.0 dyne/cm
    Molar Volume: 327.4±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) =  8.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  0.001289
       log Kow used: 8.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00057781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.318E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.09  (KowWin est)
  Log Kaw used:  -2.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7619
   Biowin2 (Non-Linear Model)     :   0.7295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2728
   Biowin6 (MITI Non-Linear Model):   0.1493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0254
 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):  4.69E-005 Pa (3.52E-007 mm Hg)
  Log Koa (Koawin est  ): 10.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0639 
       Octanol/air (Koa) model:  0.00383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.698 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  0.234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.4579 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.02E+005
      Log Koc:  5.701 

 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 = 1.822 (BCF = 66.4)
       log Kow used: 8.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.000193 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.167  hours
    Half-Life from Model Lake :      226.4  hours   (9.434 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0257          1.81         1000       
   Water     1.9             900          1000       
   Soil      28.9            1.8e+003     1000       
   Sediment  69.1            8.1e+003     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


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