ChemSpider 2D Image | [1-(3-p-Tolyloxy-propyl)-1H-benzoimidazol-2-yl]-methanol | C18H20N2O2

[1-(3-p-Tolyloxy-propyl)-1H-benzoimidazol-2-yl]-methanol

  • Molecular FormulaC18H20N2O2
  • Average mass296.364 Da
  • Monoisotopic mass296.152466 Da
  • ChemSpider ID2219104

More details:

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

[1-(3-p-Tolyloxy-propyl)-1H-benzoimidazol-2-yl]-methanol
[1-[3-(4-methylphenoxy)propyl]-2-benzimidazolyl]methanol
{1-[3-(4-Methylphenoxy)propyl]-1H-benzimidazol-2-yl}methanol [ACD/IUPAC Name]
{1-[3-(4-Methylphenoxy)propyl]-1H-benzimidazol-2-yl}methanol [German] [ACD/IUPAC Name]
{1-[3-(4-Méthylphénoxy)propyl]-1H-benzimidazol-2-yl}méthanol [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-methanol, 1-[3-(4-methylphenoxy)propyl]- [ACD/Index Name]
(1-(3-(4-methylphenoxy)propyl)-1H-benzimidazol-2-yl)methanol
(1-(3-(p-tolyloxy)propyl)-1H-benzo[d]imidazol-2-yl)methanol
[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]methanol
{1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl}methan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07327904 [DBID]
MLS000063116 [DBID]
SMR000074314 [DBID]
ZINC02172190 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 519.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 268.1±27.3 °C
    Index of Refraction: 1.597
    Molar Refractivity: 86.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 140.88
    ACD/KOC (pH 5.5): 1146.92
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 165.59
    ACD/KOC (pH 7.4): 1348.07
    Polar Surface Area: 47 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 255.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-012  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  10.13
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -9.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9518
   Biowin2 (Non-Linear Model)     :   0.9395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3866
   Biowin6 (MITI Non-Linear Model):   0.2191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0823
 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):  4.39E-008 Pa (3.29E-010 mm Hg)
  Log Koa (Koawin est  ): 13.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.4 
       Octanol/air (Koa) model:  9.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.5379 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 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    :  1680
      Log Koc:  3.225 

 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 = 1.449 (BCF = 28.13)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.789E+008  hours   (1.579E+007 days)
    Half-Life from Model Lake : 4.134E+009  hours   (1.722E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0368          1.95         1000       
   Water     14.2            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  1.43            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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