ChemSpider 2D Image | Eprosartan | C23H24N2O4S


  • Molecular FormulaC23H24N2O4S
  • Average mass424.513 Da
  • Monoisotopic mass424.145691 Da
  • ChemSpider ID4444504
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

2-thiophenepropanoic acid, a-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (aE)-
2-Thiophenepropanoic acid, α-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (αE)- [ACD/Index Name]
4-({2-Butyl-5-[(1E)-2-carboxy-3-(2-thienyl)-1-propen-1-yl]-1H-imidazol-1-yl}methyl)benzoesäure [German] [ACD/IUPAC Name]
4-({2-Butyl-5-[(1E)-2-carboxy-3-(2-thienyl)-1-propen-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid [ACD/IUPAC Name]
4-({2-Butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid
4-({2-butyl-5-[(1E)-2-carboxy-3-thiophen-2-ylprop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid
4-({2-Butyl-5-[(1E)-2-carboxy-3-thiophen-2-ylprop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzolcarbonsäure [German]
Acide 4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thiényl)-1-propén-1-yl]-1H-imidazol-1-yl}méthyl)benzoïque [French] [ACD/IUPAC Name]
acide 4-({2-butyl-5-[(1E)-2-carboxy-3-thiophén-2-ylprop-1-én-1-yl]-1H-imidazol-1-yl}méthyl)benzoïque [French]

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

7223 [DBID]
C07467 [DBID]
D04040 [DBID]
SKF 108566 [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: 660.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.1±3.0 kJ/mol
    Flash Point: 353.3±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 118.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 1.01
    ACD/KOC (pH 5.5): 4.00
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.16
    Polar Surface Area: 121 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 335.3±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) =  6.37
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  655.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  285.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.35E-015  (Modified Grain method)
        Subcooled liquid VP: 2.56E-012 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):  0.01948
           log Kow used: 6.37 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.01135 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.55E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.606E-014 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.37  (KowWin est)
      Log Kaw used:  -14.644  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.014
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0128
       Biowin2 (Non-Linear Model)     :   0.9545
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8622  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7606  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0114
       Biowin6 (MITI Non-Linear Model):   0.0094
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1448
     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):  3.41E-010 Pa (2.56E-012 mm Hg)
      Log Koa (Koawin est  ): 21.014
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.79E+003 
           Octanol/air (Koa) model:  2.54E+008 
       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 = 103.9102 E-12 cm3/molecule-sec
          Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.235 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
          Half-Life =     0.084 Days (at 7E11 mol/cm3)
          Half-Life =      2.015 Hrs
       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    :  4.009E+005
          Log Koc:  5.603 
     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: 6.37 (estimated)
     Volatilization from Water:
        Henry LC:  5.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.174E+013  hours   (9.056E+011 days)
        Half-Life from Model Lake : 2.371E+014  hours   (9.88E+012 days)
     Removal In Wastewater Treatment:
        Total removal:              93.23  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.45  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       0.000368        1.11         1000       
       Water     4.55            360          1000       
       Soil      44.9            720          1000       
       Sediment  50.5            3.24e+003    0          
         Persistence Time: 1.46e+003 hr

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