ChemSpider 2D Image | Eprosartan | C23H24N2O4S

Eprosartan

  • 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

2KH13Z0S0Y
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]
7223
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]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID]
C07467 [DBID]
D04040 [DBID]
SKF 108566 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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:
       Thiophenes-acid
       Imidazoles-acid

 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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