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Search term: GLUXWRYPXYKXKV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (10xi,13xi)-4,4,14-Trimethyl-3,7,11,15-tetraoxochol-8-en-24-oic acid | C27H36O6

(10ξ,13ξ)-4,4,14-Trimethyl-3,7,11,15-tetraoxochol-8-en-24-oic acid

  • Molecular FormulaC27H36O6
  • Average mass456.571 Da
  • Monoisotopic mass456.251190 Da
  • ChemSpider ID8497298

  • defined stereocentres - 3 of 6 defined stereocentres

More details:

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

(10ξ,13ξ)-4,4,14-Trimethyl-3,7,11,15-tetraoxochol-8-en-24-oic acid [ACD/IUPAC Name]
(10ξ,13ξ)-4,4,14-Trimethyl-3,7,11,15-tetraoxochol-8-en-24-säure [German] [ACD/IUPAC Name]
Acide (10ξ,13ξ)-4,4,14-triméthyl-3,7,11,15-tétraoxochol-8-én-24-oïque [French] [ACD/IUPAC Name]
Chol-8-en-24-oic acid, 4,4,14-trimethyl-3,7,11,15-tetraoxo-, (10ξ,13ξ)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 624.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 101.0±6.0 kJ/mol
Flash Point: 345.6±28.0 °C
Index of Refraction: 1.558
Molar Refractivity: 120.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 15.82
ACD/KOC (pH 5.5): 143.69
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.28
Polar Surface Area: 106 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 373.8±5.0 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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-013  (Modified Grain method)
    Subcooled liquid VP: 1.2E-010 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):  1.617
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3916 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.360E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1055
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6164  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8719  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4505
   Biowin6 (MITI Non-Linear Model):   0.0578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9941
 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):  1.6E-008 Pa (1.2E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  188 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.1593 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2.604E+004
      Log Koc:  4.416 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:   9.2E+009  hours   (3.833E+008 days)
    Half-Life from Model Lake : 1.004E+011  hours   (4.182E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.00252         1.71         1000       
   Water     4.52            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  1.45            3.89e+004    0          
     Persistence Time: 7.2e+003 hr

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