ChemSpider 2D Image | 4-Isopropenyl-2-propyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazole-5-carboxylic acid | C24H24N6O2

4-Isopropenyl-2-propyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazole-5-carboxylic acid

  • Molecular FormulaC24H24N6O2
  • Average mass428.486 Da
  • Monoisotopic mass428.196075 Da
  • ChemSpider ID8064492

More details:

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

1H-Imidazole-5-carboxylic acid, 4-(1-methylethenyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]
4-(prop-1-en-2-yl)-2-propyl-1-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid
4-Isopropenyl-2-propyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazol-5-carbonsäure [German] [ACD/IUPAC Name]
4-Isopropenyl-2-propyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazole-5-carboxylic acid [ACD/IUPAC Name]
Acide 4-isopropényl-2-propyl-1-{[2'-(2H-tétrazol-5-yl)-4-biphénylyl]méthyl}-1H-imidazole-5-carboxylique [French] [ACD/IUPAC Name]
1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(prop-1-en-2-yl)-2-propyl-1H-imidazole-5-carboxylic acid
172875-98-8 [RN]
5-Isopropenyl-2-propyl-3-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carboxylic acid
5-prop-1-en-2-yl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CHEMBL114752
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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: 704.8±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.3±3.0 kJ/mol
    Flash Point: 380.0±35.7 °C
    Index of Refraction: 1.668
    Molar Refractivity: 123.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.25
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 2.12
    ACD/KOC (pH 5.5): 7.19
    ACD/LogD (pH 7.4): 0.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.09
    Polar Surface Area: 110 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 330.9±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-017  (Modified Grain method)
    Subcooled liquid VP: 6.69E-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):  0.0851
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.591E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7751
   Biowin2 (Non-Linear Model)     :   0.4809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1687  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1687
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0711
 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):  8.92E-012 Pa (6.69E-014 mm Hg)
  Log Koa (Koawin est  ): 19.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E+005 
       Octanol/air (Koa) model:  7.71E+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 =  98.1754 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.307 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    :  1.392E+006
      Log Koc:  6.144 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+013  hours   (4.809E+011 days)
    Half-Life from Model Lake : 1.259E+014  hours   (5.247E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.0124          1.14         1000       
   Water     8.56            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  25.9            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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