ChemSpider 2D Image | 1-[1-(3-Phenyl-allyl)-1H-benzoimidazol-2-yl]-ethanol | C18H18N2O

1-[1-(3-Phenyl-allyl)-1H-benzoimidazol-2-yl]-ethanol

  • Molecular FormulaC18H18N2O
  • Average mass278.348 Da
  • Monoisotopic mass278.141907 Da
  • ChemSpider ID4454629
  • Double-bond stereo - Double-bond stereo


More details:






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

1-[1-(3-Phenyl-allyl)-1H-benzoimidazol-2-yl]-ethanol
1-{1-[(2E)-3-Phenyl-2-propen-1-yl]-1H-benzimidazol-2-yl}ethanol [German] [ACD/IUPAC Name]
1-{1-[(2E)-3-Phenyl-2-propen-1-yl]-1H-benzimidazol-2-yl}ethanol [ACD/IUPAC Name]
1-{1-[(2E)-3-Phényl-2-propén-1-yl]-1H-benzimidazol-2-yl}éthanol [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-methanol, α-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
(E)-1-(1-cinnamyl-1H-benzo[d]imidazol-2-yl)ethanol
1-[1-((2E)-3-phenylprop-2-enyl)benzimidazol-2-yl]ethan-1-ol
1-[1-(3-phenyl-2-propen-1-yl)-1H-benzimidazol-2-yl]ethanol
1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethanol
1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-benzimidazol-2-yl}ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3111/0131778 [DBID]
BAS 06706680 [DBID]
MLS000063469 [DBID]
SMR000072159 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 490.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 250.6±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 85.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 168.79
ACD/KOC (pH 5.5): 1275.85
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.72
ACD/KOC (pH 7.4): 1623.06
Polar Surface Area: 38 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 248.7±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-011  (Modified Grain method)
    Subcooled liquid VP: 1.26E-009 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: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.964 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 :   2.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.111E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -8.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9018
   Biowin2 (Non-Linear Model)     :   0.8779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7660  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1716
   Biowin6 (MITI Non-Linear Model):   0.0656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1606
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 12.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  1.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.6732 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 159.2732 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.846 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.806 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3903
      Log Koc:  3.591 

 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 = 1.543 (BCF = 34.91)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.971E+007  hours   (1.655E+006 days)
    Half-Life from Model Lake : 4.332E+008  hours   (1.805E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0857          1.19         1000       
   Water     21.9            360          1000       
   Soil      76.4            720          1000       
   Sediment  1.67            3.24e+003    0          
     Persistence Time: 530 hr




                    

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