ChemSpider 2D Image | ETHYL CANDESARTAN | C26H24N6O3

ETHYL CANDESARTAN

  • Molecular FormulaC26H24N6O3
  • Average mass468.507 Da
  • Monoisotopic mass468.190979 Da
  • ChemSpider ID8044932

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

139481-58-6 [RN]
1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, ethyl ester [ACD/Index Name]
2-Éthoxy-1-{[2'-(2H-tétrazol-5-yl)-4-biphénylyl]méthyl}-1H-benzimidazole-7-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Candesartan ethyl ester
ethyl 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate
Ethyl 2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylate
Ethyl 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate
Ethyl 2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylate
Ethyl 2-ethoxy-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-benzimidazole-7-carboxylate [ACD/IUPAC Name]
ETHYL CANDESARTAN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8TT2Y1F36J [DBID]
UNII:8TT2Y1F36J [DBID]
UNII-8TT2Y1F36J [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: 709.6±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.8±3.0 kJ/mol
    Flash Point: 382.9±35.7 °C
    Index of Refraction: 1.677
    Molar Refractivity: 132.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.85
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 130.38
    ACD/KOC (pH 5.5): 510.02
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 23.39
    ACD/KOC (pH 7.4): 91.51
    Polar Surface Area: 108 Å2
    Polarizability: 52.4±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 350.9±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-018  (Modified Grain method)
    Subcooled liquid VP: 2.04E-014 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):  0.03835
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -14.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8306
   Biowin2 (Non-Linear Model)     :   0.9360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2459  (months      )
   Biowin4 (Primary Survey Model) :   3.4779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0084
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0217
 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):  2.72E-012 Pa (2.04E-014 mm Hg)
  Log Koa (Koawin est  ): 19.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+006 
       Octanol/air (Koa) model:  4.79E+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 =  45.5443 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.818 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    :  7.025E+006
      Log Koc:  6.847 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.332 (BCF = 2149)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.813E+012  hours   (2.422E+011 days)
    Half-Life from Model Lake : 6.342E+013  hours   (2.642E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.0405          5.64         1000       
   Water     6               1.44e+003    1000       
   Soil      63.4            2.88e+003    1000       
   Sediment  30.5            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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