ChemSpider 2D Image | 4'-{[2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-2',6'-dimethoxy-2-biphenylcarboxylic acid | C24H27ClN2O5

4'-{[2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-2',6'-dimethoxy-2-biphenylcarboxylic acid

  • Molecular FormulaC24H27ClN2O5
  • Average mass458.935 Da
  • Monoisotopic mass458.160858 Da
  • ChemSpider ID116430

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]-2',6'-dimethoxy- [ACD/Index Name]
4'-{[2-Butyl-4-chlor-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-2',6'-dimethoxy-2-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-{[2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-2',6'-dimethoxy-2-biphenylcarboxylic acid [ACD/IUPAC Name]
4'-{[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-2',6'-dimethoxybiphenyl-2-carboxylic acid
Acide 4'-{[2-butyl-4-chloro-5-(hydroxyméthyl)-1H-imidazol-1-yl]méthyl}-2',6'-diméthoxy-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',6'-dimethoxy-
134388-43-5 [RN]
4'-((2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl)methyl)-2',6'-dimethoxy-[1,1'-biphenyl]-2-carboxylic acid
4'-((2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazolyl)methyl)-2',6'-dimethoxy(1,1'-biphenyl)-2-c
4'-((2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazolyl)methyl)-2',6'-dimethoxy(1,1'-biphenyl)-2-carboxylic acid
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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: 606.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 320.4±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 121.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 8.12
ACD/KOC (pH 5.5): 53.94
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.32
Polar Surface Area: 94 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 360.1±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-018  (Modified Grain method)
    Subcooled liquid VP: 1.07E-015 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):  0.02497
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031623 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 :   2.70E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.878E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -15.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1091
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3335  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2638
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0253
 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):  1.43E-013 Pa (1.07E-015 mm Hg)
  Log Koa (Koawin est  ): 21.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+007 
       Octanol/air (Koa) model:  7.53E+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 = 210.4002 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 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    :  2055
      Log Koc:  3.313 

 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: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.646E+014  hours   (1.936E+013 days)
    Half-Life from Model Lake : 5.068E+015  hours   (2.112E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.0128          1.22         1000       
   Water     6.03            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  40.8            8.1e+003     0          
     Persistence Time: 2.33e+003 hr

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