ChemSpider 2D Image | 2-(1H-benzimidazol-2-ylthio)butanoic acid | C11H12N2O2S

2-(1H-benzimidazol-2-ylthio)butanoic acid

  • Molecular FormulaC11H12N2O2S
  • Average mass236.290 Da
  • Monoisotopic mass236.061951 Da
  • ChemSpider ID2052958

More details:

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

2-(1H-1,3-benzodiazol-2-ylsulfanyl)butanoic acid
2-(1H-Benzimidazol-2-ylsulfanyl)butanoic acid [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)butansäure [German] [ACD/IUPAC Name]
2-(1H-benzimidazol-2-ylthio)butanoic acid
2-(1h-benzoimidazol-2-ylsulfanyl)butyric acid
21547-71-7 [RN]
Acide 2-(1H-benzimidazol-2-ylsulfanyl)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-(1H-benzimidazol-2-ylthio)- [ACD/Index Name]
(2R)-2-(1H-benzimidazol-2-ylthio)butanoate
[21547-71-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-422/41337951 [DBID]
BAS 03839422 [DBID]
CCRIS 4693 [DBID]
EU-0080643 [DBID]
MFCD03110442 [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: 461.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 232.6±29.3 °C
    Index of Refraction: 1.671
    Molar Refractivity: 64.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.49
    ACD/LogD (pH 7.4): -1.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 91 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 71.1±5.0 dyne/cm
    Molar Volume: 171.6±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-009  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  473.3
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1208.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.788E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7077
   Biowin2 (Non-Linear Model)     :   0.5736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0416  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8924  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2224
   Biowin6 (MITI Non-Linear Model):   0.0886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4217
 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):  1.37E-005 Pa (1.03E-007 mm Hg)
  Log Koa (Koawin est  ): 13.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.7954 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.7
      Log Koc:  2.003 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.428E+009  hours   (2.679E+008 days)
    Half-Life from Model Lake : 7.013E+010  hours   (2.922E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       3.11e-005       1.19         1000       
   Water     18.5            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 755 hr

    Click to predict properties on the Chemicalize site


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