(3R,3aR,5aS,6aR,6bR,9aR,10aS,10bS)-3-[(1R,4E)-1,5-Dimethyl-6-oxo-4-hexen-1-yl]tetradecahydro-3a,10b-dimethyl-7-methylene-8-oxo-6aH-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-6a-propanoic acid

Molecular FormulaC₃₀H₄₂O₅
Average mass482.651 Da
Monoisotopic mass482.303223 Da
ChemSpider ID4980393

- Double-bond stereo
- 9 of 9 defined stereocentres

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

(3R,3aR,5aS,6aR,6bR,9aR,10aS,10bS)-3-[(1R,4E)-1,5-Dimethyl-6-oxo-4-hexen-1-yl]tetradecahydro-3a,10b-dimethyl-7-methylene-8-oxo-6aH-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-6a-propanoic acid

1H-Cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-propanoic acid, 4-[(1R,4E)-1,5-dimethyl-6-oxo-4-hexen-1-yl]dodecahydro-3a,6a-dimethyl-10-methylene-9-oxo-, (1aS,3aR,4R,6aS,6bS,7aR,10aR,10 bR)- [ACD/Index Name]

1H-Cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-propanoic acid, 4-[(1R,4E)-1,5-dimethyl-6-oxo-4-hexenyl]dodecahydro-3a,6a-dimethyl-10-methylene-9-oxo-, (1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)

268214-51-3 [RN]

3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-Dimethyl-10-methylen-4-[(2R,5E)-6-methyl-7-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]propansäure [German] [ACD/IUPAC Name]

3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-Dimethyl-10-methylene-4-[(2R,5E)-6-methyl-7-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]propanoic a cid [ACD/IUPAC Name]

Acide 3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-diméthyl-10-méthylène-4-[(2R,5E)-6-méthyl-7-oxo-5-heptén-2-yl]-9-oxododécahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphto[2,3-b]furan-10b(2H)-yl]propan oïque [French] [ACD/IUPAC Name]

[268214-51-3] [RN]

1H-Cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-propanoic acid, 4-[(1R,4E)-1,5-dimethyl-6-oxo-4-hexenyl]dodecahydro-3a,6a-dimethyl-10-methylene-9-oxo-, (1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-

3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic acid

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

AIDS195699 [DBID]

AIDS-195699 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.2±0.1 g/cm³
Boiling Point:	646.3±20.0 °C at 760 mmHg
Vapour Pressure:	0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization:	104.0±6.0 kJ/mol
Flash Point:	208.2±15.3 °C
Index of Refraction:	1.562
Molar Refractivity:	133.7±0.4 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	5.95
ACD/LogD (pH 5.5):	4.90
ACD/BCF (pH 5.5):	1943.26
ACD/KOC (pH 5.5):	4449.61
ACD/LogD (pH 7.4):	3.10
ACD/BCF (pH 7.4):	30.74
ACD/KOC (pH 7.4):	70.40
Polar Surface Area:	81 Å²
Polarizability:	53.0±0.5 10^-24cm³
Surface Tension:	48.0±5.0 dyne/cm
Molar Volume:	412.3±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-013  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  0.01203
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026294 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Aldehydes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.661E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -9.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3135
   Biowin2 (Non-Linear Model)     :   0.7622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8112  (months      )
   Biowin4 (Primary Survey Model) :   3.3488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8183
   Biowin6 (MITI Non-Linear Model):   0.3089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1827
 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):  2.08E-008 Pa (1.56E-010 mm Hg)
  Log Koa (Koawin est  ): 15.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  144 
       Octanol/air (Koa) model:  1.47E+003 
   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 =  83.0909 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.320500 E-17 cm3/molecule-sec
      Half-Life =     0.494 Days (at 7E11 mol/cm3)
      Half-Life =     11.853 Hrs
   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    :  1.296E+005
      Log Koc:  5.113 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.078E+008  hours   (8.658E+006 days)
    Half-Life from Model Lake : 2.267E+009  hours   (9.446E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.0214          2.45         1000       
   Water     2.4             1.44e+003    1000       
   Soil      38              2.88e+003    1000       
   Sediment  59.6            1.3e+004     0          
     Persistence Time: 4.28e+003 hr

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(3R,3aR,5aS,6aR,6bR,9aR,10aS,10bS)-3-[(1R,4E)-1,5-Dimethyl-6-oxo-4-hexen-1-yl]tetradecahydro-3a,10b-dimethyl-7-methylene-8-oxo-6aH-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-6a-propanoic acid

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