ChemSpider 2D Image | Methyl (4aR,4bS,6aS,7S,7aS,8aS,8bS,8cR,9R)-4a,6a-dimethyl-2,5'-dioxo-2,4,4',4a,4b,5,5',6,6a,7a,8,8a,8b,8c,9,10-hexadecahydro-3H,3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7,2'-furan]-9-car boxylate | C25H32O5

Methyl (4aR,4bS,6aS,7S,7aS,8aS,8bS,8cR,9R)-4a,6a-dimethyl-2,5'-dioxo-2,4,4',4a,4b,5,5',6,6a,7a,8,8a,8b,8c,9,10-hexadecahydro-3H,3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7,2'-furan]-9-car boxylate

  • Molecular FormulaC25H32O5
  • Average mass412.519 Da
  • Monoisotopic mass412.224976 Da
  • ChemSpider ID108841

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

Methyl (4aR,4bS,6aS,7S,7aS,8aS,8bS,8cR,9R)-4a,6a-dimethyl-2,5'-dioxo-2,4,4',4a,4b,5,5',6,6a,7a,8,8a,8b,8c,9,10-hexadecahydro-3H,3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7,2'-furan]-9-car boxylate [ACD/IUPAC Name]
Spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7(3H),2'(3'H)-furan]-9-carboxylic acid, 2,4,4',4a,4b,5,5',6,6a,7a,8,8a,8b,8c,9,10-hexadecahydro-4a,6a-dimethyl-2,5'-dioxo-, methyl ester, (4aR,4bS,6a S,7S,7aS,8aS,8bS,8cR,9R)- [ACD/Index Name]
3'H-Cyclopropa(15,16)pregna-4,15-diene-7,21-dicarboxylic acid, 15,16-dihydro-17-hydroxy-3-oxo-, γ-lactone, methyl ester, (7α,15α,16α,17α)-
7α-Methoxycarbonyl-15β,16β-methylene-3-oxo-17α-pregn-4-ene-21,17-carbolactone
84542-26-7 [RN]
Methyl (1'R,2S,2'S,3'S,5'S,7'S,10'S,11'R,18'R)-7',11'-dimethyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-18'-carboxylate
SH-D515

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

ZK 91587 [DBID]
ZK-91587 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 250.4±30.2 °C
Index of Refraction: 1.582
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.54
ACD/KOC (pH 5.5): 826.62
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.54
ACD/KOC (pH 7.4): 826.62
Polar Surface Area: 70 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 326.6±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-008 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):  1.103
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0076495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.529E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -8.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3546
   Biowin2 (Non-Linear Model)     :   0.4224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9091  (months      )
   Biowin4 (Primary Survey Model) :   3.2279  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7328
   Biowin6 (MITI Non-Linear Model):   0.2212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2504
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 12.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  0.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7725 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.286 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): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.159E+004
      Log Koc:  4.334 

 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 = 2.335 (BCF = 216.1)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.359E+006  hours   (2.65E+005 days)
    Half-Life from Model Lake : 6.937E+007  hours   (2.891E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0304          2.33         1000       
   Water     10.9            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  2.82            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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