ChemSpider 2D Image | 5-Fluoro-1-(3-hydroxypropyl)-1,3-dihydro-2H-benzimidazol-2-one | C10H11FN2O2

5-Fluoro-1-(3-hydroxypropyl)-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC10H11FN2O2
  • Average mass210.205 Da
  • Monoisotopic mass210.080460 Da
  • ChemSpider ID2286629

More details:

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

281-058-6 [EINECS]
2H-Benzimidazol-2-one, 5-fluoro-1,3-dihydro-1-(3-hydroxypropyl)- [ACD/Index Name]
5-Fluor-1-(3-hydroxypropyl)-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
5-Fluoro-1-(3-hydroxypropyl)-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
5-Fluoro-1-(3-hydroxypropyl)-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
5-fluoro-1,3-dihydro-1-(3-hydroxypropyl)-2H-benzimidazol-2-one
83846-79-1 [RN]
5-FLUORO-1-(3-HYDROXYPROPYL)-3H-1,3-BENZODIAZOL-2-ONE
5-FLUORO-1,3-DIHYDRO-1-(3-HYDROXYPROPYL)-2H-BENZO[D]IMIDAZOL-2-ONE

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.569
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.90
ACD/KOC (pH 5.5): 92.17
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.90
ACD/KOC (pH 7.4): 92.14
Polar Surface Area: 53 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 157.9±3.0 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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.89E-007 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):  1809
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.529E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -10.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8062
   Biowin2 (Non-Linear Model)     :   0.7580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8946  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4321
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8262
 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):  9.19E-005 Pa (6.89E-007 mm Hg)
  Log Koa (Koawin est  ): 10.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  0.0136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.541 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  0.521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.7228 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.841 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.499000 E-17 cm3/molecule-sec
      Half-Life =     2.297 Days (at 7E11 mol/cm3)
      Half-Life =     55.118 Hrs
   Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.98
      Log Koc:  1.431 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.837E+009  hours   (7.656E+007 days)
    Half-Life from Model Lake : 2.004E+010  hours   (8.352E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.59e-005       3.45         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

Click to predict properties on the Chemicalize site


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