ChemSpider 2D Image | 5-({3-[(4-Fluorobenzyl)oxy]benzyl}amino)-1,3-dihydro-2H-benzimidazol-2-one | C21H18FN3O2

5-({3-[(4-Fluorobenzyl)oxy]benzyl}amino)-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC21H18FN3O2
  • Average mass363.385 Da
  • Monoisotopic mass363.138306 Da
  • ChemSpider ID5002408

More details:

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

2H-Benzimidazol-2-one, 5-[[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]-1,3-dihydro- [ACD/Index Name]
5-({3-[(4-Fluorbenzyl)oxy]benzyl}amino)-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
5-({3-[(4-Fluorobenzyl)oxy]benzyl}amino)-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
5-({3-[(4-Fluorobenzyl)oxy]benzyl}amino)-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
5-[3-(4-Fluoro-benzyloxy)-benzylamino]-1,3-dihydro-benzoimidazol-2-one
879071-20-2 [RN]
AC1O6K9K
AKOS000725778
MCULE-8579012262
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 15389916 [DBID]
ZINC04973823 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 471.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.2±27.3 °C
    Index of Refraction: 1.655
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 741.50
    ACD/KOC (pH 5.5): 3759.81
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 875.97
    ACD/KOC (pH 7.4): 4441.60
    Polar Surface Area: 62 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 276.2±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-011  (Modified Grain method)
    Subcooled liquid VP: 6.47E-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):  14.39
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.582E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -13.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0503
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9555  (months      )
   Biowin4 (Primary Survey Model) :   3.4573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1501
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1927
 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):  8.63E-007 Pa (6.47E-009 mm Hg)
  Log Koa (Koawin est  ): 16.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48 
       Octanol/air (Koa) model:  1.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.7695 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   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    :  2.177E+005
      Log Koc:  5.338 

 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 = 1.602 (BCF = 39.98)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.075E+012  hours   (1.281E+011 days)
    Half-Life from Model Lake : 3.354E+013  hours   (1.398E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       3.77e-007       1            1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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