Found 20 results

Search term: MF = 'C_{32}H_{56}O_{3}'
ChemSpider 2D Image | (5R,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-Pentamethyl-17-[(2R)-6-methyl-2-heptanyl]hexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-7-ol | C32H56O3

(5R,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-Pentamethyl-17-[(2R)-6-methyl-2-heptanyl]hexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-7-ol

  • Molecular FormulaC32H56O3
  • Average mass488.785 Da
  • Monoisotopic mass488.422943 Da
  • ChemSpider ID8895160

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(5R,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-Pentamethyl-17-[(2R)-6-methyl-2-heptanyl]hexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-7-ol [ACD/IUPAC Name]
Spiro[3H-cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-7-ol, 17-[(1R)-1,5-dimethylhexyl]hexadecahydro-4,4,7,10,13-pentamethyl-, (5R,7R,8S,9S,10R,13R,14S,17R)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 546.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.9±6.0 kJ/mol
Flash Point: 284.3±28.7 °C
Index of Refraction: 1.524
Molar Refractivity: 144.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.76
ACD/LogD (pH 5.5): 8.74
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1357278.50
ACD/LogD (pH 7.4): 8.74
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1357278.50
Polar Surface Area: 39 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 39.9±5.0 dyne/cm
Molar Volume: 473.2±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) =  9.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-012  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  1.723e-005
       log Kow used: 9.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.340E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.60  (KowWin est)
  Log Kaw used:  -5.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0995
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0410  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3558  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1111
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1227
 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):  4.29E-008 Pa (3.22E-010 mm Hg)
  Log Koa (Koawin est  ): 14.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.9 
       Octanol/air (Koa) model:  210 
   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 =  57.7865 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.221 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    :  1.715E+005
      Log Koc:  5.234 

 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 = 1.245 (BCF = 17.57)
       log Kow used: 9.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+004  hours   (473.2 days)
    Half-Life from Model Lake : 1.241E+005  hours   (5170 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0151          4.44         1000       
   Water     0.718           4.32e+003    1000       
   Soil      41.9            8.64e+003    1000       
   Sediment  57.4            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

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