ChemSpider 2D Image | (1R,3aS,3bR,5aS,7R,8aS,8bR,10aS)-1,7-Diethynyl-10a-methylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diyl dipropanoate | C27H36O4

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

  • Molecular FormulaC27H36O4
  • Average mass424.572 Da
  • Monoisotopic mass424.261353 Da
  • ChemSpider ID151870

  • 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-dipropanoat [German] [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,7R,8aS,8bR,10aS)-1,7-Diethynyl-10a-methylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diyl dipropanoate [ACD/IUPAC Name]
Dicyclopenta[a,f]naphthalene-1,7-diol, 1,7-diethynylhexadecahydro-10a-methyl-, dipropanoate, (1R,3aS,3bR,5aS,7R,8aS,8bR,10aS)- [ACD/Index Name]
Dipropanoate de (1R,3aS,3bR,5aS,7R,8aS,8bR,10aS)-1,7-diéthynyl-10a-méthylhexadécahydrodicyclopenta[a,f]naphtalène-1,7-diyle [French] [ACD/IUPAC Name]
(2-β,5-α,17-α)-2-Ethynyl-A,19-dinorpregn-20-yne-2,17-diol dipropionate
[(2R,3aS,3bR,5aS,6R,8aS,8bR,10aS)-2,6-diethynyl-5a-methyl-2-propanoyloxy-3,3a,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl] propanoate
64675-08-7 [RN]
A,19-Dinorpregn-20-yne-2,17-diol, 2-ethynyl-, dipropanoate, (2-β,5-α,17-α)-
Dinordrin
Dinordrin I

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

Density: 1.1±0.1 g/cm3
Boiling Point: 478.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 227.5±27.1 °C
Index of Refraction: 1.542
Molar Refractivity: 118.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 24886.19
ACD/KOC (pH 5.5): 48776.70
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 24886.19
ACD/KOC (pH 7.4): 48776.70
Polar Surface Area: 53 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 375.6±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-008  (Modified Grain method)
    Subcooled liquid VP: 8.85E-007 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):  0.01711
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.979E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -5.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3420
   Biowin2 (Non-Linear Model)     :   0.4922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9050  (months      )
   Biowin4 (Primary Survey Model) :   3.2328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6594
   Biowin6 (MITI Non-Linear Model):   0.1854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7725
 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):  0.000118 Pa (8.85E-007 mm Hg)
  Log Koa (Koawin est  ): 11.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0254 
       Octanol/air (Koa) model:  0.0456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.479 
       Mackay model           :  0.67 
       Octanol/air (Koa) model:  0.785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5020 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.334 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): 0.575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.193E+005
      Log Koc:  5.857 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.612E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.768  days   
  Kb Half-Life at pH 7:       1.363  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.898 (BCF = 7911)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9810  hours   (408.8 days)
    Half-Life from Model Lake : 1.072E+005  hours   (4466 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.0598          6.66         1000       
   Water     2.98            1.44e+003    1000       
   Soil      40.6            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 3.98e+003 hr

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