ChemSpider 2D Image | 3-(2-Fluorobenzyl)-2-(1-hydroxyethyl)-1H-3,1-benzimidazol-3-ium | C16H16FN2O

3-(2-Fluorobenzyl)-2-(1-hydroxyethyl)-1H-3,1-benzimidazol-3-ium

  • Molecular FormulaC16H16FN2O
  • Average mass271.309 Da
  • Monoisotopic mass271.124115 Da
  • ChemSpider ID4241921

  • Charge - Charge

More details:

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

1H-3,1-Benzimidazolium, 3-[(2-fluorophenyl)methyl]-2-(1-hydroxyethyl)- [ACD/Index Name]
3-(2-Fluorbenzyl)-2-(1-hydroxyethyl)-1H-3,1-benzimidazol-3-ium [German] [ACD/IUPAC Name]
3-(2-Fluorobenzyl)-2-(1-hydroxyethyl)-1H-3,1-benzimidazol-3-ium [ACD/IUPAC Name]
3-(2-Fluorobenzyl)-2-(1-hydroxyéthyl)-1H-3,1-benzimidazol-3-ium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-010  (Modified Grain method)
    Subcooled liquid VP: 9.69E-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):  34.32
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.91 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 :   3.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.954E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -8.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0324
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0872
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1516
 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):  1.29E-006 Pa (9.69E-009 mm Hg)
  Log Koa (Koawin est  ): 11.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32 
       Octanol/air (Koa) model:  0.236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.4157 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1897
      Log Koc:  3.278 

 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 = 1.106 (BCF = 12.78)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.437E+007  hours   (1.015E+006 days)
    Half-Life from Model Lake : 2.658E+008  hours   (1.108E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.0247          2.66         1000       
   Water     13.6            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.477           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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