Try beta.chemspider
- 6 of 6 defined stereocentres
(4aR,4bS,6aR,7R,9aS,9bR)-7-Acetyl-11-chloro-4a,6a-dimethyl-2-oxo-4,4a,4b,6,6a,7,8,9,9a,9b-decahydro-2H-cyclopenta[c]pyrano[4,3-h]chromen-7-yl acetate
O=C(C)[C@]4(OC(=O)C)[C@@]2([C@H]([C@@H]3/C=C(/Cl)\C1=C\C(=O)OC[C@@]1([C@H]3OC2)C)CC4)C
InChI=1S/C21H25ClO6/c1-11(23)21(28-12(2)24)6-5-14-13-7-16(22)15-8-17(25)26-9-19(15,3)18(13)27-10-20(14,21)4/h7-8,13-14,18H,5-6,9-10H2,1-4H3/t13-,14-,18-,19-,20-,21-/m0/s1
OGCNHJOSWHBWQY-OFWVIWDHSA-N
CSID:8915573, http://www.chemspider.com/Chemical-Structure.8915573.html (accessed 16:47, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.08 (Adapted Stein & Brown method) Melting Pt (deg C): 205.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.99E-010 (Modified Grain method) Subcooled liquid VP: 6.53E-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): 400.6 log Kow used: 0.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 869.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.073E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (KowWin est) Log Kaw used: -10.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1025 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7353 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1228 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6366 Biowin6 (MITI Non-Linear Model): 0.0825 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3137 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): 8.71E-006 Pa (6.53E-008 mm Hg) Log Koa (Koawin est ): 11.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.345 Octanol/air (Koa) model: 0.0445 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 0.781 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.3556 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.319 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.752895 E-17 cm3/molecule-sec Half-Life = 1.522 Days (at 7E11 mol/cm3) Half-Life = 36.531 Hrs Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 270.4 Log Koc: 2.432 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 = 0.500 (BCF = 3.162) log Kow used: 0.97 (estimated) Volatilization from Water: Henry LC: 1.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.396E+008 hours (3.915E+007 days) Half-Life from Model Lake : 1.025E+010 hours (4.271E+008 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000198 4.11 1000 Water 47.6 4.32e+003 1000 Soil 52.3 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.68e+003 hr
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