ChemSpider 2D Image | (3beta,9beta,11beta,24R)-3,11-Dihydroxy-24,25-epoxy-9,19-cyclolanost-7-ene-16,23-dione | C30H44O5

(3β,9β,11β,24R)-3,11-Dihydroxy-24,25-epoxy-9,19-cyclolanost-7-ene-16,23-dione

  • Molecular FormulaC30H44O5
  • Average mass484.667 Da
  • Monoisotopic mass484.318878 Da
  • ChemSpider ID8588498

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,9β,11β,24R)-3,11-Dihydroxy-24,25-epoxy-9,19-cyclolanost-7-en-16,23-dion [German] [ACD/IUPAC Name]
(3β,9β,11β,24R)-3,11-Dihydroxy-24,25-epoxy-9,19-cyclolanost-7-ene-16,23-dione [ACD/IUPAC Name]
(3β,9β,11β,24R)-3,11-Dihydroxy-24,25-époxy-9,19-cyclolanost-7-ène-16,23-dione [French] [ACD/IUPAC Name]
9,19-Cyclolanost-7-ene-16,23-dione, 24,25-epoxy-3,11-dihydroxy-, (3β,9β,11β,24R)- [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: 619.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.3±6.0 kJ/mol
Flash Point: 198.2±25.0 °C
Index of Refraction: 1.581
Molar Refractivity: 133.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 201.07
ACD/KOC (pH 5.5): 1550.06
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 201.07
ACD/KOC (pH 7.4): 1550.06
Polar Surface Area: 87 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 400.1±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-015  (Modified Grain method)
    Subcooled liquid VP: 1.04E-012 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):  0.08662
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.523 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.806E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -12.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6030
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1217  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4325  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4235
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2380
 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):  1.39E-010 Pa (1.04E-012 mm Hg)
  Log Koa (Koawin est  ): 17.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+004 
       Octanol/air (Koa) model:  3.76E+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 = 151.4904 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  238.2
      Log Koc:  2.377 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.783E-005  L/mol-sec
  Ka Half-Life at pH 7:    7890.634  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.920 (BCF = 832.5)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.611E+011  hours   (6.713E+009 days)
    Half-Life from Model Lake : 1.758E+012  hours   (7.324E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.00736         1.58         1000       
   Water     4.33            4.32e+003    1000       
   Soil      85.1            8.64e+003    1000       
   Sediment  10.6            3.89e+004    0          
     Persistence Time: 6.44e+003 hr

Click to predict properties on the Chemicalize site


Advertisement