ChemSpider 2D Image | Methyl [6-(isobutylsulfinyl)-1H-benzimidazol-2-yl]carbamate | C13H17N3O3S

Methyl [6-(isobutylsulfinyl)-1H-benzimidazol-2-yl]carbamate

  • Molecular FormulaC13H17N3O3S
  • Average mass295.357 Da
  • Monoisotopic mass295.099060 Da
  • ChemSpider ID114090

More details:

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

[6-(Isobutylsulfinyl)-1H-benzimidazol-2-yl]carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[6-[(2-methylpropyl)sulfinyl]-1H-benzimidazol-2-yl]-, methyl ester [ACD/Index Name]
Methyl [6-(isobutylsulfinyl)-1H-benzimidazol-2-yl]carbamate [ACD/IUPAC Name]
Methyl-[6-(isobutylsulfinyl)-1H-benzimidazol-2-yl]carbamat [German] [ACD/IUPAC Name]
5(6)-Isobutylsulfinyl-2-carbomethoxyaminobenzimidazole
66868-70-0 [RN]
82130-71-0 [RN]
Carbamic acid, (5-((2-methylpropyl)sulfinyl)-1H-benzimidazol-2-yl)-, methyl ester
Ibscmab

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

AI3-29524 [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: 1.642
Molar Refractivity: 78.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.46
ACD/KOC (pH 5.5): 123.85
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.98
ACD/KOC (pH 7.4): 153.03
Polar Surface Area: 103 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 71.3±5.0 dyne/cm
Molar Volume: 216.4±5.0 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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-011  (Modified Grain method)
    Subcooled liquid VP: 9.5E-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):  850
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.479E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -15.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6865
   Biowin2 (Non-Linear Model)     :   0.4561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1854
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1712
 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):  1.27E-006 Pa (9.5E-009 mm Hg)
  Log Koa (Koawin est  ): 16.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37 
       Octanol/air (Koa) model:  2.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.4133 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  602.2
      Log Koc:  2.780 

 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 = 0.370 (BCF = 2.344)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.575E+014  hours   (6.561E+012 days)
    Half-Life from Model Lake : 1.718E+015  hours   (7.158E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.04e-008       2.17         1000       
   Water     34.9            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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