ChemSpider 2D Image | 3-(1H-Benzimidazol-2-ylsulfanyl)propanoic acid | C10H10N2O2S

3-(1H-Benzimidazol-2-ylsulfanyl)propanoic acid

  • Molecular FormulaC10H10N2O2S
  • Average mass222.264 Da
  • Monoisotopic mass222.046295 Da
  • ChemSpider ID629279

More details:

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

3-((1H-benzo[d]imidazol-2-yl)thio)propanoic acid
3-(1H-1,3-benzodiazol-2-ylsulfanyl)propanoic acid
3-(1H-Benzimidazol-2-ylsulfanyl)propanoic acid [ACD/IUPAC Name]
3-(1H-Benzimidazol-2-ylsulfanyl)propansäure [German] [ACD/IUPAC Name]
32051-90-4 [RN]
Acide 3-(1H-benzimidazol-2-ylsulfanyl)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-(1H-benzimidazol-2-ylthio)- [ACD/Index Name]
[32051-90-4] [RN]
3-(1H-Benzimidazol-2-ylsulfanyl)-propionic acid
3-(1H-benzimidazol-2-ylthio)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01002861 [DBID]
AG-670/36820018 [DBID]
BAS 01860468 [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: 490.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 250.3±29.3 °C
Index of Refraction: 1.697
Molar Refractivity: 59.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.42
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 91 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 78.5±5.0 dyne/cm
Molar Volume: 154.6±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  1280
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2336.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.592E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -11.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7144
   Biowin2 (Non-Linear Model)     :   0.6214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0726  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9126  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3638
   Biowin6 (MITI Non-Linear Model):   0.1952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6931
 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):  1.8E-005 Pa (1.35E-007 mm Hg)
  Log Koa (Koawin est  ): 13.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  7.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.3424 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.12
      Log Koc:  1.764 

 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: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.235E+009  hours   (3.431E+008 days)
    Half-Life from Model Lake : 8.983E+010  hours   (3.743E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       1.93e-005       1.22         1000       
   Water     21.5            360          1000       
   Soil      78.4            720          1000       
   Sediment  0.0873          3.24e+003    0          
     Persistence Time: 722 hr

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