ChemSpider 2D Image | (1R,3aS,3bR,5aS,7R,8aS,8bR,10aS)-1,7-Diethynyl-10a-methylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diyl diacetate | C25H32O4

(1R,3aS,3bR,5aS,7R,8aS,8bR,10aS)-1,7-Diethynyl-10a-methylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diyl diacetate

  • Molecular FormulaC25H32O4
  • Average mass396.519 Da
  • Monoisotopic mass396.230072 Da
  • ChemSpider ID2315339

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3aS,3bR,5aS,7R,8aS,8bR,10aS)-1,7-Diethinyl-10a-methylhexadecahydrodicyclopenta[a,f]naphthalin-1,7-diyl-diacetat [German] [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,7R,8aS,8bR,10aS)-1,7-Diethynyl-10a-methylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diyl diacetate [ACD/IUPAC Name]
Diacétate de (1R,3aS,3bR,5aS,7R,8aS,8bR,10aS)-1,7-diéthynyl-10a-méthylhexadécahydrodicyclopenta[a,f]naphtalène-1,7-diyle [French] [ACD/IUPAC Name]
Dicyclopenta[a,f]naphthalene-1,7-diol, 1,7-diethynylhexadecahydro-10a-methyl-, diacetate, (1R,3aS,3bR,5aS,7R,8aS,8bR,10aS)- [ACD/Index Name]
(2-β,5-α,17-α)-2-Ethynyl-A,19-dinorpregn-20-yne-2,17-diol diacetate
[(2R,3aS,3bR,5aS,6R,8aS,8bR,10aS)-2-acetyloxy-2,6-diethynyl-5a-methyl-3,3a,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl] acetate
70226-89-0 [RN]
70226-89-0 (diacetate)
A,19-Dinorpregn-20-yne-2,17-diol, 2-ethynyl-, diacetate, (2-β,5-α,17-α)-
Dinordrin I diacetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 452.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 215.3±27.1 °C
Index of Refraction: 1.547
Molar Refractivity: 108.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5118.86
ACD/KOC (pH 5.5): 15726.01
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5118.86
ACD/KOC (pH 7.4): 15726.01
Polar Surface Area: 53 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 343.4±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-007  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  0.1764
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.525E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -5.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3553
   Biowin2 (Non-Linear Model)     :   0.5908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9669  (months      )
   Biowin4 (Primary Survey Model) :   3.2732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6441
   Biowin6 (MITI Non-Linear Model):   0.1781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8245
 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):  0.000439 Pa (3.29E-006 mm Hg)
  Log Koa (Koawin est  ): 10.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00684 
       Octanol/air (Koa) model:  0.00839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.198 
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  0.402 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6727 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.407 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.927E+005
      Log Koc:  5.285 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.910E-001  L/mol-sec
  Kb Half-Life at pH 8:      42.010  days   
  Kb Half-Life at pH 7:       1.150  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.142 (BCF = 1386)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.668E+004  hours   (695.1 days)
    Half-Life from Model Lake : 1.821E+005  hours   (7589 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.0909          6.8          1000       
   Water     8.09            1.44e+003    1000       
   Soil      67.6            2.88e+003    1000       
   Sediment  24.2            1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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