ChemSpider 2D Image | 1-Benzyl-2-phenoxymethyl-1H-benzoimidazole | C21H18N2O

1-Benzyl-2-phenoxymethyl-1H-benzoimidazole

  • Molecular FormulaC21H18N2O
  • Average mass314.380 Da
  • Monoisotopic mass314.141907 Da
  • ChemSpider ID621267

More details:

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

1-Benzyl-2-(phenoxymethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Benzyl-2-(phenoxymethyl)-1H-benzimidazole [ACD/IUPAC Name]
1-Benzyl-2-(phénoxyméthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-Benzyl-2-phenoxymethyl-1H-benzoimidazole
1H-Benzimidazole, 2-(phenoxymethyl)-1-(phenylmethyl)- [ACD/Index Name]
1H-Benzoimidazole, 1-benzyl-2-phenoxymethyl-
{[1-benzylbenzimidazol-2-yl]methoxy}benzene
1-benzyl-2-(phenoxymethyl)-1H-1,3-benzodiazole
1-benzyl-2-(phenoxymethyl)-1H-benzo[d]imidazole
1-benzyl-2-(phenoxymethyl)benzimidazole
More...

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

A2994/0126197 [DBID]
BAS 02937119 [DBID]
BIM-0032528.P001 [DBID]
CBMicro_032635 [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: 534.2±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 276.9±28.2 °C
Index of Refraction: 1.618
Molar Refractivity: 97.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 3950.21
ACD/KOC (pH 5.5): 12454.68
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4661.57
ACD/KOC (pH 7.4): 14697.53
Polar Surface Area: 27 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 278.5±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-010  (Modified Grain method)
    Subcooled liquid VP: 3.12E-008 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):  0.314
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.769E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -6.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9860
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0243
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0998
 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):  4.16E-006 Pa (3.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  0.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.4351 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.199E+005
      Log Koc:  5.342 

 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 = 3.364 (BCF = 2314)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.449E+005  hours   (1.437E+004 days)
    Half-Life from Model Lake : 3.763E+006  hours   (1.568E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.0488          2.1          1000       
   Water     8.74            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  36.1            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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