ChemSpider 2D Image | Propanoicacid, 2-[(6-chloro-1H-benzimidazol-2-yl)thio]- | C10H9ClN2O2S

Propanoicacid, 2-[(6-chloro-1H-benzimidazol-2-yl)thio]-

  • Molecular FormulaC10H9ClN2O2S
  • Average mass256.709 Da
  • Monoisotopic mass256.007324 Da
  • ChemSpider ID195662

More details:

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

2-[(5-Chlor-1H-benzimidazol-2-yl)sulfanyl]propansäure [German] [ACD/IUPAC Name]
2-[(5-Chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid [ACD/IUPAC Name]
6963-77-5 [RN]
Acide 2-[(5-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoïque [French] [ACD/IUPAC Name]
propanoic acid, 2-[(5-chloro-1H-benzimidazol-2-yl)thio]-
Propanoic acid, 2-[(6-chloro-1H-benzimidazol-2-yl)thio]- [ACD/Index Name]
Propanoicacid, 2-[(6-chloro-1H-benzimidazol-2-yl)thio]-
2-((5-chloro-1H-benzimidazol-2-yl)thio)propanoic acid
2-((5-chloro-1H-benzo[d]imidazol-2-yl)thio)propanoic acid
2-(5-chlorobenzimidazol-2-ylthio)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC14188 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 486.5±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 248.0±30.4 °C
    Index of Refraction: 1.702
    Molar Refractivity: 64.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.69
    ACD/LogD (pH 7.4): -0.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 91 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 78.8±5.0 dyne/cm
    Molar Volume: 166.2±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-010  (Modified Grain method)
    Subcooled liquid VP: 6.85E-008 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):  270.1
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  919.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -11.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5156
   Biowin2 (Non-Linear Model)     :   0.1183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7899  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1102
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0889
 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):  9.13E-006 Pa (6.85E-008 mm Hg)
  Log Koa (Koawin est  ): 14.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  37.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5011 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.39
      Log Koc:  1.926 

 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: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+010  hours   (4.998E+008 days)
    Half-Life from Model Lake : 1.309E+011  hours   (5.453E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       2.59e-005       5.77         1000       
   Water     17.8            360          1000       
   Soil      82              720          1000       
   Sediment  0.17            3.24e+003    0          
     Persistence Time: 763 hr

    Click to predict properties on the Chemicalize site


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