ChemSpider 2D Image | Pentarane A | C25H36O2

Pentarane A

  • Molecular FormulaC25H36O2
  • Average mass368.552 Da
  • Monoisotopic mass368.271515 Da
  • ChemSpider ID164309

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-Acetyl-4a,6a-dimethyl-3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11,11a,11b,12,13-octadecahydro-2H-indeno[2,1-a]phenanthren-2-on [German] [ACD/IUPAC Name]
(4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-Acetyl-4a,6a-dimethyl-3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11,11a,11b,12,13-octadecahydro-2H-indeno[2,1-a]phenanthren-2-one [ACD/IUPAC Name]
(4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-Acétyl-4a,6a-diméthyl-3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11,11a,11b,12,13-octadécahydro-2H-indéno[2,1-a]phénanthrén-2-one [French] [ACD/IUPAC Name]
2H-Indeno[2,1-a]phenanthren-2-one, 6b-acetyl-3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11,11a,11b,12,13-octadecahydro-4a,6a-dimethyl-, (4aR,4bS,6aS,6bS,10aR,11aS,11bR)- [ACD/Index Name]
38522-51-9 [RN]
Pentarane A
16,24-Cyclo-21-norchol-4-en-3-one, 17-acetyl-, (16β,17α)-
16α,17α-Cyclohexanoprogesterone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 496.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 183.7±25.7 °C
Index of Refraction: 1.554
Molar Refractivity: 107.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4996.32
ACD/KOC (pH 5.5): 15455.62
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4996.32
ACD/KOC (pH 7.4): 15455.62
Polar Surface Area: 34 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 335.3±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-008  (Modified Grain method)
    Subcooled liquid VP: 2.36E-006 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):  0.4423
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78305 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 :   8.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.614E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -5.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0340
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7034  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3282
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4250
 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):  0.000315 Pa (2.36E-006 mm Hg)
  Log Koa (Koawin est  ): 10.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.00355 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.256 
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  0.221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8569 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 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): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.878E+004
      Log Koc:  4.948 

 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 = 2.937 (BCF = 864.7)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.265E+004  hours   (526.9 days)
    Half-Life from Model Lake : 1.381E+005  hours   (5755 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0163          2.03         1000       
   Water     5.01            4.32e+003    1000       
   Soil      82.1            8.64e+003    1000       
   Sediment  12.9            3.89e+004    0          
     Persistence Time: 5.37e+003 hr

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