ChemSpider 2D Image | 3-(2-{[2-(3-Methylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)propanoic acid | C19H20N2O3S

3-(2-{[2-(3-Methylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)propanoic acid

  • Molecular FormulaC19H20N2O3S
  • Average mass356.439 Da
  • Monoisotopic mass356.119476 Da
  • ChemSpider ID2053153

More details:

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

1H-Benzimidazole-1-propanoic acid, 2-[[2-(3-methylphenoxy)ethyl]thio]- [ACD/Index Name]
3-(2-{[2-(3-Methylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)propanoic acid [ACD/IUPAC Name]
3-(2-{[2-(3-Methylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(2-{[2-(3-méthylphénoxy)éthyl]sulfanyl}-1H-benzimidazol-1-yl)propanoïque [French] [ACD/IUPAC Name]
3-(2-((2-(m-tolyloxy)ethyl)thio)-1H-benzo[d]imidazol-1-yl)propanoic acid
3-(2-([2-(3-METHYLPHENOXY)ETHYL]THIO)-1H-BENZIMIDAZOL-1-YL)PROPANOIC ACID
3-(2-{[2-(3-methylphenoxy)ethyl]thio}-1H-benzimidazol-1-yl)propanoic acid
3-[2-(2-m-Tolyloxy-ethylsulfanyl)-benzoimidazol-1-yl]-propionic acid
3-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
3-[2-[2-(3-methylphenoxy)ethylthio]benzimidazol-1-yl]propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2155/0090516 [DBID]
AG-670/36930007 [DBID]
BAS 01181921 [DBID]
EU-0001576 [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: 596.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 314.4±32.9 °C
    Index of Refraction: 1.626
    Molar Refractivity: 100.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 37.14
    ACD/KOC (pH 5.5): 215.14
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.81
    Polar Surface Area: 90 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 283.1±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-012  (Modified Grain method)
    Subcooled liquid VP: 6.28E-010 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):  0.8343
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -12.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8371
   Biowin2 (Non-Linear Model)     :   0.8047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6431  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3330
   Biowin6 (MITI Non-Linear Model):   0.0894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1696
 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):  8.37E-008 Pa (6.28E-010 mm Hg)
  Log Koa (Koawin est  ): 17.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.8 
       Octanol/air (Koa) model:  3.74E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.3108 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.436 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5180
      Log Koc:  3.714 

 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: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.73E+010  hours   (3.221E+009 days)
    Half-Life from Model Lake : 8.433E+011  hours   (3.514E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.000201        0.881        1000       
   Water     8.4             900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  17.2            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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