ChemSpider 2D Image | Ethyl 4-(2-hydroxy-2-propanyl)-2-propyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazole-5-carboxylate | C26H30N6O3

Ethyl 4-(2-hydroxy-2-propanyl)-2-propyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazole-5-carboxylate

  • Molecular FormulaC26H30N6O3
  • Average mass474.555 Da
  • Monoisotopic mass474.237946 Da
  • ChemSpider ID8775968

More details:

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

1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, ethyl ester [ACD/Index Name]
4-(2-Hydroxy-2-propanyl)-2-propyl-1-{[2'-(2H-tétrazol-5-yl)-4-biphénylyl]méthyl}-1H-imidazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(2-hydroxy-2-propanyl)-2-propyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazole-5-carboxylate [ACD/IUPAC Name]
ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylate
Ethyl-4-(2-hydroxy-2-propanyl)-2-propyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazol-5-carboxylat [German] [ACD/IUPAC Name]
144689-23-6 [RN]
5-(1-Hydroxy-1-methyl-ethyl)-2-propyl-3-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carboxylic acid ethyl ester
Ethyl 1-((2'-(1h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
ETHYL 1-((2-(1H-TETRAZOL-5-YL)-[1,1-BIPHENYL]-4-YL)METHYL)-4-(2-HYDROXYPROPAN-2-YL)-2-PROPYL-1H-IMIDAZOLE-5-CARBOXYLATE
ethyl 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 717.6±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.1±3.0 kJ/mol
    Flash Point: 387.8±35.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 134.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 49.63
    ACD/KOC (pH 5.5): 246.94
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 10.02
    ACD/KOC (pH 7.4): 49.86
    Polar Surface Area: 119 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 373.9±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-020  (Modified Grain method)
    Subcooled liquid VP: 2.1E-017 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):  0.3438
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.071E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -15.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5665
   Biowin2 (Non-Linear Model)     :   0.3107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0037  (months      )
   Biowin4 (Primary Survey Model) :   3.1700  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2335
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4852
 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):  2.8E-015 Pa (2.1E-017 mm Hg)
  Log Koa (Koawin est  ): 19.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+009 
       Octanol/air (Koa) model:  1.84E+007 
   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 =  48.9547 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.622 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    :  6.003E+005
      Log Koc:  5.778 

 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 = 2.439 (BCF = 274.6)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.245E+014  hours   (1.352E+013 days)
    Half-Life from Model Lake :  3.54E+015  hours   (1.475E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0968          5.24         1000       
   Water     11.8            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  4.29            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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