ChemSpider 2D Image | 1H-Benzoimidazole, 2-phenoxymethyl-1-(3-phenylallyl)- | C23H20N2O

1H-Benzoimidazole, 2-phenoxymethyl-1-(3-phenylallyl)-

  • Molecular FormulaC23H20N2O
  • Average mass340.418 Da
  • Monoisotopic mass340.157562 Da
  • ChemSpider ID618876

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Benzimidazole, 2-(phenoxymethyl)-1-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
1H-Benzoimidazole, 2-phenoxymethyl-1-(3-phenylallyl)-
2-(Phenoxymethyl)-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(Phenoxymethyl)-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-benzimidazole [ACD/IUPAC Name]
2-(Phénoxyméthyl)-1-[(2E)-3-phényl-2-propén-1-yl]-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(phenoxymethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-benzimidazole
{[1-((2E)-3-phenylprop-2-enyl)benzimidazol-2-yl]methoxy}benzene
2-(phenoxymethyl)-1-(3-phenyl-2-propen-1-yl)-1H-benzimidazole
2-(phenoxymethyl)-1-[(E)-3-phenylprop-2-enyl]benzimidazole
2-Phenoxymethyl-1-(3-phenyl-allyl)-1H-benzoimidazole
More...

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

A2934/0123499 [DBID]
ZINC00099460 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 562.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 293.8±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 106.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4735.41
ACD/KOC (pH 5.5): 13928.65
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5946.13
ACD/KOC (pH 7.4): 17489.82
Polar Surface Area: 27 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 310.7±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-011  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  0.04861
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0067159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.488E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -7.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9736
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0157
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0140
 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):  8.68E-007 Pa (6.51E-009 mm Hg)
  Log Koa (Koawin est  ): 13.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46 
       Octanol/air (Koa) model:  3.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.8232 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 183.4232 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.730 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.700 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.48E+005
      Log Koc:  5.874 

 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 = 3.955 (BCF = 9018)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.91E+005  hours   (2.046E+004 days)
    Half-Life from Model Lake : 5.357E+006  hours   (2.232E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.019           1.07         1000       
   Water     3.85            900          1000       
   Soil      35.6            1.8e+003     1000       
   Sediment  60.5            8.1e+003     0          
     Persistence Time: 2.54e+003 hr

Click to predict properties on the Chemicalize site


Advertisement