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Search term: MZUPEDPADUBWHX (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (3beta,5xi,8xi,9beta,17xi,23S,24E)-3,23-Dihydroxy-9,19-cyclolanost-24-en-26-oic acid | C30H48O4

(3β,5ξ,8ξ,9β,17ξ,23S,24E)-3,23-Dihydroxy-9,19-cyclolanost-24-en-26-oic acid

  • Molecular FormulaC30H48O4
  • Average mass472.700 Da
  • Monoisotopic mass472.355255 Da
  • ChemSpider ID4476010

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 10 defined stereocentres

More details:

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

(3β,5ξ,8ξ,9β,17ξ,23S,24E)-3,23-Dihydroxy-9,19-cyclolanost-24-en-26-oic acid [ACD/IUPAC Name]
(3β,5ξ,8ξ,9β,17ξ,23S,24E)-3,23-Dihydroxy-9,19-cyclolanost-24-en-26-säure [German] [ACD/IUPAC Name]
9,19-Cyclolanost-24-en-26-oic acid, 3,23-dihydroxy-, (3β,5ξ,8ξ,9β,17ξ,23S,24E)- [ACD/Index Name]
Acide (3β,5ξ,8ξ,9β,17ξ,23S,24E)-3,23-dihydroxy-9,19-cyclolanost-24-én-26-oïque [French] [ACD/IUPAC Name]
23-Epimeric 3β,23-dihydroxycycloart-24-en-26-oic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 618.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.1±6.0 kJ/mol
Flash Point: 341.8±22.4 °C
Index of Refraction: 1.568
Molar Refractivity: 135.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.84
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 9294.91
ACD/KOC (pH 5.5): 12120.24
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 146.58
ACD/KOC (pH 7.4): 191.14
Polar Surface Area: 78 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 413.0±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) =  8.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-015  (Modified Grain method)
    Subcooled liquid VP: 9.58E-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):  0.0002494
       log Kow used: 8.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.23  (KowWin est)
  Log Kaw used:  -9.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0070
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7785  (months      )
   Biowin4 (Primary Survey Model) :   3.0430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3314
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1618
 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):  1.28E-010 Pa (9.58E-013 mm Hg)
  Log Koa (Koawin est  ): 17.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+004 
       Octanol/air (Koa) model:  5.42E+004 
   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 =  67.7723 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.894 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1.615E+004
      Log Koc:  4.208 

 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: 8.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.771E+007  hours   (2.821E+006 days)
    Half-Life from Model Lake : 7.387E+008  hours   (3.078E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  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       0.017           1.88         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.78e+003 hr

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