ChemSpider 2D Image | 3-(1-Decyl-1H-benzimidazol-2-yl)-1-propanol | C20H32N2O

3-(1-Decyl-1H-benzimidazol-2-yl)-1-propanol

  • Molecular FormulaC20H32N2O
  • Average mass316.481 Da
  • Monoisotopic mass316.251465 Da
  • ChemSpider ID2376851

More details:

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

1H-Benzimidazole-2-propanol, 1-decyl- [ACD/Index Name]
3-(1-Decyl-1H-benzimidazol-2-yl)-1-propanol [ACD/IUPAC Name]
3-(1-Decyl-1H-benzimidazol-2-yl)-1-propanol [German] [ACD/IUPAC Name]
3-(1-Décyl-1H-benzimidazol-2-yl)-1-propanol [French] [ACD/IUPAC Name]
3-(1-decyl-1H-benzimidazol-2-yl)propan-1-ol
3-(1-Decyl-1H-benzoimidazol-2-yl)-propan-1-ol
3-(1-decylbenzimidazol-2-yl)propan-1-ol
305347-80-2 [RN]
AC1MK2R7
AGN-PC-0KPJIH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12557777 [DBID]
BAS 00942986 [DBID]
ZINC08440020 [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: 488.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 249.3±24.0 °C
    Index of Refraction: 1.541
    Molar Refractivity: 97.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.36
    ACD/LogD (pH 5.5): 6.03
    ACD/BCF (pH 5.5): 17225.48
    ACD/KOC (pH 5.5): 27423.52
    ACD/LogD (pH 7.4): 6.49
    ACD/BCF (pH 7.4): 50443.70
    ACD/KOC (pH 7.4): 80308.02
    Polar Surface Area: 38 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 38.1±7.0 dyne/cm
    Molar Volume: 309.4±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-012  (Modified Grain method)
    Subcooled liquid VP: 4.17E-010 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):  0.04372
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.953E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -6.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9187
   Biowin2 (Non-Linear Model)     :   0.8863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8832  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4529
   Biowin6 (MITI Non-Linear Model):   0.3759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3539
 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):  5.56E-008 Pa (4.17E-010 mm Hg)
  Log Koa (Koawin est  ): 12.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54 
       Octanol/air (Koa) model:  1.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.5336 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.518E+004
      Log Koc:  4.181 

 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 = 1.975 (BCF = 94.45)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.463E+005  hours   (6095 days)
    Half-Life from Model Lake : 1.596E+006  hours   (6.65E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.0926          2.37         1000       
   Water     5.89            360          1000       
   Soil      34.6            720          1000       
   Sediment  59.4            3.24e+003    0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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