ChemSpider 2D Image | 3,26-Dihydroxy-16,23-cyclocholesta-5,16(23)-dien-22-one | C27H40O3

3,26-Dihydroxy-16,23-cyclocholesta-5,16(23)-dien-22-one

  • Molecular FormulaC27H40O3
  • Average mass412.605 Da
  • Monoisotopic mass412.297760 Da
  • ChemSpider ID369754

More details:

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

16,23-Cyclocholesta-5,16(23)-dien-22-one, 3,26-dihydroxy- [ACD/Index Name]
3,26-Dihydroxy-16,23-cyclocholesta-5,16(23)-dien-22-on [German] [ACD/IUPAC Name]
3,26-Dihydroxy-16,23-cyclocholesta-5,16(23)-dien-22-one [ACD/IUPAC Name]
3,26-Dihydroxy-16,23-cyclocholesta-5,16(23)-dién-22-one [French] [ACD/IUPAC Name]
16,23-Cyclocholesta-5,16 (23)-dien-22-one, 3, 26-dihydroxy-, (3β)-
16,23-Cyclocholesta-5,16(23)-dien-22-one, 3,26-dihydroxy-, (3β)-
2-Hydroxy-9-(3-hydroxy-2-methylpropyl)-4a,6a,7-trimethyl-2,3,4,4a,4b,5,6,6a,6b,7,10,10a,10b,11-tetradecahydropentaleno[2,1-a]phenanthren-8(1H)-one
561-98-8 [RN]
Fesogenin

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

NSC94760 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.7±6.0 kJ/mol
Flash Point: 314.8±26.6 °C
Index of Refraction: 1.576
Molar Refractivity: 119.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5716.16
ACD/KOC (pH 5.5): 17018.74
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5716.16
ACD/KOC (pH 7.4): 17018.74
Polar Surface Area: 58 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 359.8±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-013  (Modified Grain method)
    Subcooled liquid VP: 1.67E-011 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):  0.132
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.553E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -7.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5075
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1606  (months      )
   Biowin4 (Primary Survey Model) :   3.1822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3286
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0678
 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):  2.23E-009 Pa (1.67E-011 mm Hg)
  Log Koa (Koawin est  ): 12.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+003 
       Octanol/air (Koa) model:  0.935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.7624 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    55.453121 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     29.759 Min
   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    :  7739
      Log Koc:  3.889 

 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 = 3.165 (BCF = 1463)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.77E+006  hours   (7.374E+004 days)
    Half-Life from Model Lake : 1.931E+007  hours   (8.045E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.00732         0.344        1000       
   Water     8.79            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  28              1.3e+004     0          
     Persistence Time: 2.22e+003 hr

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