ChemSpider 2D Image | 2-[(1-Methylethyl)thio]-1H-benzimidazole-1-acetic acid | C12H14N2O2S

2-[(1-Methylethyl)thio]-1H-benzimidazole-1-acetic acid

  • Molecular FormulaC12H14N2O2S
  • Average mass250.317 Da
  • Monoisotopic mass250.077591 Da
  • ChemSpider ID587850

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

[2-(isopropylsulfanyl)-1,3-benzodiazol-1-yl]acetic acid
[2-(Isopropylsulfanyl)-1H-benzimidazol-1-yl]acetic acid [ACD/IUPAC Name]
[2-(Isopropylsulfanyl)-1H-benzimidazol-1-yl]essigsäure [German] [ACD/IUPAC Name]
1H-Benzimidazole-1-acetic acid, 2-[(1-methylethyl)thio]- [ACD/Index Name]
2-[(1-Methylethyl)thio]-1H-benzimidazole-1-acetic acid
2-[2-(propan-2-ylsulfanyl)-1H-1,3-benzodiazol-1-yl]acetic acid
313241-15-5 [RN]
Acide [2-(isopropylsulfanyl)-1H-benzimidazol-1-yl]acétique [French] [ACD/IUPAC Name]
(2-(isopropylthio)-1H-benzimidazol-1-yl)acetic acid
(2-Isopropylsulfanyl-benzoimidazol-1-yl)-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-422/09920059 [DBID]
BAS 00385257 [DBID]
IFLab1_001141 [DBID]
MFCD00621741 [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: 453.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 228.2±29.3 °C
    Index of Refraction: 1.638
    Molar Refractivity: 68.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.12
    ACD/LogD (pH 7.4): -0.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 80 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 191.6±7.0 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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  590.5
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  611.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.968E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -9.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7011
   Biowin2 (Non-Linear Model)     :   0.5243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0106  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8722  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1810
   Biowin6 (MITI Non-Linear Model):   0.0620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3421
 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):  6.8E-005 Pa (5.1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0441 
       Octanol/air (Koa) model:  0.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.614 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.6871 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158.9
      Log Koc:  2.201 

 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: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.098E+008  hours   (1.291E+007 days)
    Half-Life from Model Lake :  3.38E+009  hours   (1.408E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.000174        1.18         1000       
   Water     19.7            360          1000       
   Soil      80.2            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 741 hr

    Click to predict properties on the Chemicalize site


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