ChemSpider 2D Image | R-19167 | C16H15N3O3

R-19167

  • Molecular FormulaC16H15N3O3
  • Average mass297.309 Da
  • Monoisotopic mass297.111328 Da
  • ChemSpider ID39410

More details:

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

{6-[Hydroxy(phényl)méthyl]-1H-benzimidazol-2-yl}carbamate de méthyle [French] [ACD/IUPAC Name]
3OO37V4B54
60254-95-7 [RN]
Carbamic acid, N-[6-(hydroxyphenylmethyl)-1H-benzimidazol-2-yl]-, methyl ester [ACD/Index Name]
Methyl {6-[hydroxy(phenyl)methyl]-1H-benzimidazol-2-yl}carbamate [ACD/IUPAC Name]
Methyl-{6-[hydroxy(phenyl)methyl]-1H-benzimidazol-2-yl}carbamat [German] [ACD/IUPAC Name]
R-19167
UNII:3OO37V4B54
1173020-86-4 [RN]
2-Benzimidazolecarbamic acid, 5-(α-hydroxybenzyl)-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R 19167 [DBID]
BRN 4537623 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.716
    Molar Refractivity: 83.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 10.05
    ACD/KOC (pH 5.5): 135.12
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.70
    ACD/KOC (pH 7.4): 372.53
    Polar Surface Area: 87 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 70.4±3.0 dyne/cm
    Molar Volume: 212.2±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-013  (Modified Grain method)
    Subcooled liquid VP: 1.79E-011 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):  146.7
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  519.46 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.147E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -15.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9724
   Biowin2 (Non-Linear Model)     :   0.9378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0017
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3771
 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):  2.39E-009 Pa (1.79E-011 mm Hg)
  Log Koa (Koawin est  ): 17.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+003 
       Octanol/air (Koa) model:  2.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.2087 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  612.5
      Log Koc:  2.787 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.398 (BCF = 2.498)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.086E+014  hours   (8.691E+012 days)
    Half-Life from Model Lake : 2.275E+015  hours   (9.481E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       3.18e-006       1.21         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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