ChemSpider 2D Image | 2-[(1-ethyl-1H-benzimidazol-2-yl)thio]butanoic acid | C13H16N2O2S

2-[(1-ethyl-1H-benzimidazol-2-yl)thio]butanoic acid

  • Molecular FormulaC13H16N2O2S
  • Average mass264.343 Da
  • Monoisotopic mass264.093262 Da
  • ChemSpider ID2052951

More details:

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

2-(1-ethyl-1 h-benzoimidazol-2-ylsulfanyl)-butyric acid
2-[(1-ethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]butanoic acid
2-[(1-Ethyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid [ACD/IUPAC Name]
2-[(1-Ethyl-1H-benzimidazol-2-yl)sulfanyl]butansäure [German] [ACD/IUPAC Name]
2-[(1-ethyl-1H-benzimidazol-2-yl)thio]butanoic acid
436088-88-9 [RN]
Acide 2-[(1-éthyl-1H-benzimidazol-2-yl)sulfanyl]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-[(1-ethyl-1H-benzimidazol-2-yl)thio]- [ACD/Index Name]
[436088-88-9] [RN]
2-((1-ethyl-1H-benzo[d]imidazol-2-yl)thio)butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3198/0135539 [DBID]
AR-422/41598850 [DBID]
BAS 03838063 [DBID]
MFCD03274551 [DBID]
TimTec1_006868 [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: 450.5±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 226.3±29.3 °C
    Index of Refraction: 1.626
    Molar Refractivity: 73.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 0.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.05
    ACD/LogD (pH 7.4): -0.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 80 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 207.7±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-009  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  42.94
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.629E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -9.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6944
   Biowin2 (Non-Linear Model)     :   0.4745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8519  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1887
   Biowin6 (MITI Non-Linear Model):   0.0634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3681
 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):  3.49E-005 Pa (2.62E-007 mm Hg)
  Log Koa (Koawin est  ): 13.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0859 
       Octanol/air (Koa) model:  5.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.8967 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): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  328.3
      Log Koc:  2.516 

 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: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.398E+008  hours   (9.991E+006 days)
    Half-Life from Model Lake : 2.616E+009  hours   (1.09E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.000367        1.18         1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.841           3.24e+003    0          
     Persistence Time: 785 hr

    Click to predict properties on the Chemicalize site


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