ChemSpider 2D Image | 5-[(5-Bromo-2-methoxybenzyl)amino]-1,3-dihydro-2H-benzimidazol-2-one | C15H14BrN3O2

5-[(5-Bromo-2-methoxybenzyl)amino]-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC15H14BrN3O2
  • Average mass348.195 Da
  • Monoisotopic mass347.026947 Da
  • ChemSpider ID1032227

More details:

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

2H-Benzimidazol-2-one, 5-[[(5-bromo-2-methoxyphenyl)methyl]amino]-1,3-dihydro- [ACD/Index Name]
5-[(5-Brom-2-methoxybenzyl)amino]-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
5-[(5-Bromo-2-methoxybenzyl)amino]-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
5-[(5-Bromo-2-méthoxybenzyl)amino]-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
496807-86-4 [RN]
5-(5-Bromo-2-methoxy-benzylamino)-1,3-dihydro-benzoimidazol-2-one
5-[(5-bromo-2-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
AC1LNT85
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
CHEMBL1596849
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01004434 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 406.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 199.6±27.3 °C
    Index of Refraction: 1.665
    Molar Refractivity: 84.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 261.49
    ACD/KOC (pH 5.5): 1835.75
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 279.23
    ACD/KOC (pH 7.4): 1960.23
    Polar Surface Area: 62 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 227.4±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  131.7
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3585.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.088E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -13.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7572
   Biowin2 (Non-Linear Model)     :   0.4365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0595
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5976
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 15.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.0008 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 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): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5525
      Log Koc:  3.742 

 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 = 0.818 (BCF = 6.574)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.141E+011  hours   (2.975E+010 days)
    Half-Life from Model Lake :  7.79E+012  hours   (3.246E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.55e-007       1.27         1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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