ChemSpider 2D Image | 4-({1-[(4-Methyl-1-benzothiophen-3-yl)methyl]-1H-benzimidazol-2-yl}sulfanyl)butanoic acid | C21H20N2O2S2

4-({1-[(4-Methyl-1-benzothiophen-3-yl)methyl]-1H-benzimidazol-2-yl}sulfanyl)butanoic acid

  • Molecular FormulaC21H20N2O2S2
  • Average mass396.526 Da
  • Monoisotopic mass396.096619 Da
  • ChemSpider ID7976671

More details:

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

4-({1-[(4-Methyl-1-benzothiophen-3-yl)methyl]-1H-benzimidazol-2-yl}sulfanyl)butanoic acid [ACD/IUPAC Name]
4-({1-[(4-Methyl-1-benzothiophen-3-yl)methyl]-1H-benzimidazol-2-yl}sulfanyl)butansäure [German] [ACD/IUPAC Name]
Acide 4-({1-[(4-méthyl-1-benzothiophén-3-yl)méthyl]-1H-benzimidazol-2-yl}sulfanyl)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[1-[(4-methylbenzo[b]thien-3-yl)methyl]-1H-benzimidazol-2-yl]thio]- [ACD/Index Name]
KPK

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

Density: 1.3±0.1 g/cm3
Boiling Point: 666.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 356.6±34.3 °C
Index of Refraction: 1.695
Molar Refractivity: 113.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1089.62
ACD/KOC (pH 5.5): 2723.18
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 18.44
ACD/KOC (pH 7.4): 46.08
Polar Surface Area: 109 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 294.7±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-014  (Modified Grain method)
    Subcooled liquid VP: 1.3E-011 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):  0.002074
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.138E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -12.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6861
   Biowin2 (Non-Linear Model)     :   0.1975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0866
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0417
 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):  1.73E-009 Pa (1.3E-011 mm Hg)
  Log Koa (Koawin est  ): 18.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+003 
       Octanol/air (Koa) model:  1.09E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.8255 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.748E+004
      Log Koc:  4.889 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.269E+010  hours   (3.445E+009 days)
    Half-Life from Model Lake :  9.02E+011  hours   (3.758E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.00497         1.21         1000       
   Water     2.44            900          1000       
   Soil      40.8            1.8e+003     1000       
   Sediment  56.8            8.1e+003     0          
     Persistence Time: 3.46e+003 hr

Click to predict properties on the Chemicalize site


Advertisement