ChemSpider 2D Image | 4'-{[2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-2-biphenylcarboxylic acid | C22H23ClN2O3

4'-{[2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-2-biphenylcarboxylic acid

  • Molecular FormulaC22H23ClN2O3
  • Average mass398.883 Da
  • Monoisotopic mass398.139709 Da
  • ChemSpider ID115651

More details:

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

[1,1'-Biphenyl]-2-carboxylic acid, 4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl]- [ACD/Index Name]
114798-27-5 [RN]
4'-{[2-Butyl-4-chlor-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-2-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-{[2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-2-biphenylcarboxylic acid [ACD/IUPAC Name]
Acide 4'-{[2-butyl-4-chloro-5-(hydroxyméthyl)-1H-imidazol-1-yl]méthyl}-2-biphénylcarboxylique [French] [ACD/IUPAC Name]
(1,1'-Biphenyl)-2-carboxylic acid, 4'-((2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl)methyl)-
{2-Butyl-5-chloro-3-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazol-4-yl}-methanol (EXP7711 (IMI))
2-BUTYL-1-[2'-CARBOXYBIPHENYL-4-YL]METHYL-4-CHLORO-5-(HYDROXYMETHYL)IMIDAZOLE
4'-((2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid
4'-((2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Exp 7711 [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: 602.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.3±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 110.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 28.66
ACD/KOC (pH 5.5): 129.48
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 5.95
Polar Surface Area: 75 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 316.8±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-017  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  0.08164
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.661E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -13.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8739
   Biowin2 (Non-Linear Model)     :   0.7841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5824  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0676
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4131
 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):  4.59E-012 Pa (3.44E-014 mm Hg)
  Log Koa (Koawin est  ): 18.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E+005 
       Octanol/air (Koa) model:  1.78E+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 =  50.1221 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.561 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    :  3891
      Log Koc:  3.590 

 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: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.515E+012  hours   (6.311E+010 days)
    Half-Life from Model Lake : 1.652E+013  hours   (6.885E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.067           5.12         1000       
   Water     7.35            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  35.7            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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