ChemSpider 2D Image | octimibate | C29H30N2O3

octimibate

  • Molecular FormulaC29H30N2O3
  • Average mass454.560 Da
  • Monoisotopic mass454.225647 Da
  • ChemSpider ID59105

More details:






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

5635
8-((1,4,5-Triphenyl-1H-imidazol-2-yl)oxy)octanoic Acid
8-[(1,4,5-Triphenyl-1H-imidazol-2-yl)oxy]octanoic acid [ACD/IUPAC Name]
8-[(1,4,5-Triphenyl-1H-imidazol-2-yl)oxy]octansäure [German] [ACD/IUPAC Name]
89838-96-0 [RN]
Acide 8-[(1,4,5-triphényl-1H-imidazol-2-yl)oxy]octanoïque [French] [ACD/IUPAC Name]
Octanoic acid, 8-[(1,4,5-triphenyl-1H-imidazol-2-yl)oxy]- [ACD/Index Name]
octimibate [INN]
octimibate [French] [INN]
octimibato [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 642.4±57.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 342.3±32.1 °C
Index of Refraction: 1.593
Molar Refractivity: 136.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 6747.99
ACD/KOC (pH 5.5): 11317.94
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 108.62
ACD/KOC (pH 7.4): 182.18
Polar Surface Area: 64 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 401.5±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) =  8.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-016  (Modified Grain method)
    Subcooled liquid VP: 3.78E-013 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):  0.0001805
       log Kow used: 8.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.53  (KowWin est)
  Log Kaw used:  -14.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1200
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5671  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2054
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6059
 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):  5.04E-011 Pa (3.78E-013 mm Hg)
  Log Koa (Koawin est  ): 22.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E+004 
       Octanol/air (Koa) model:  1.05E+010 
   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 =  64.2245 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.998 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    :  1.457E+006
      Log Koc:  6.163 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.434E+012  hours   (2.681E+011 days)
    Half-Life from Model Lake : 7.019E+013  hours   (2.925E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00321         4            1000       
   Water     1.61            900          1000       
   Soil      39.5            1.8e+003     1000       
   Sediment  58.9            8.1e+003     0          
     Persistence Time: 4.02e+003 hr




                    

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