ChemSpider 2D Image | 5-{[2-(Benzyloxy)-5-chlorobenzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one | C21H18ClN3O2

5-{[2-(Benzyloxy)-5-chlorobenzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC21H18ClN3O2
  • Average mass379.840 Da
  • Monoisotopic mass379.108765 Da
  • ChemSpider ID6341122

More details:

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

2H-Benzimidazol-2-one, 5-[[[5-chloro-2-(phenylmethoxy)phenyl]methyl]amino]-1,3-dihydro- [ACD/Index Name]
5-{[2-(Benzyloxy)-5-chlorbenzyl]amino}-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
5-{[2-(Benzyloxy)-5-chlorobenzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
5-{[2-(Benzyloxy)-5-chlorobenzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
5-(2-Benzyloxy-5-chloro-benzylamino)-1,3-dihydro-benzoimidazol-2-one
5-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
881087-73-6 [RN]
AC1OYEOC
AKOS000725858
MCULE-1509569291
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06672028 [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: 482.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.8±28.7 °C
    Index of Refraction: 1.671
    Molar Refractivity: 106.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2064.38
    ACD/KOC (pH 5.5): 8048.29
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2211.55
    ACD/KOC (pH 7.4): 8622.06
    Polar Surface Area: 62 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 283.9±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  4.765
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -14.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7981
   Biowin2 (Non-Linear Model)     :   0.6806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1415  (months      )
   Biowin4 (Primary Survey Model) :   3.2597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2103
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0086
 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):  2.45E-007 Pa (1.84E-009 mm Hg)
  Log Koa (Koawin est  ): 17.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.2 
       Octanol/air (Koa) model:  7.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8540 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.222E+005
      Log Koc:  5.347 

 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 = 1.944 (BCF = 87.86)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.961E+012  hours   (2.067E+011 days)
    Half-Life from Model Lake : 5.412E+013  hours   (2.255E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       8.42e-007       1.21         1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.673           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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