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

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

  • Molecular FormulaC10H10N2O2S
  • Average mass222.264 Da
  • Monoisotopic mass222.046295 Da
  • ChemSpider ID514029

More details:

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

2-((1H-Benzo[d]imidazol-2-yl)thio)propanoic acid
2-(1H-1,3-benzodiazol-2-ylsulfanyl)propanoic acid
2-(1H-Benzimidazol-2-ylsulfanyl)propanoic acid [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)propansäure [German] [ACD/IUPAC Name]
2-(1H-Benzoimidazol-2-ylsulfanyl)propionic acid
21547-70-6 [RN]
Acide 2-(1H-benzimidazol-2-ylsulfanyl)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-(1H-benzimidazol-2-ylthio)- [ACD/Index Name]
[21547-70-6] [RN]
2-(1 H -Benzoimidazol-2-ylsulfanyl)-propionic acid
More...

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

MFCD00627564 [DBID]
AG-690/33348024 [DBID]
BAS 01063661 [DBID]
ChemDiv1_002493 [DBID]
MLS000523287 [DBID]
SMR000123265 [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: 457.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 230.2±29.3 °C
    Index of Refraction: 1.694
    Molar Refractivity: 59.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): -0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.90
    ACD/LogD (pH 7.4): -1.63
    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: 75.9±5.0 dyne/cm
    Molar Volume: 155.2±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-009  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  1480
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3915.8 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]:  7.054E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -11.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.413
      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)    :   0.2147
   Biowin6 (MITI Non-Linear Model):   0.0866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3957
 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):  2.68E-005 Pa (2.01E-007 mm Hg)
  Log Koa (Koawin est  ): 13.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  6.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.802 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.0363 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.1
      Log Koc:  1.717 

 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: 2.05 (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:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       1.34e-005       1.21         1000       
   Water     22.3            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.083           3.24e+003    0          
     Persistence Time: 715 hr

    Click to predict properties on the Chemicalize site


    Advertisement