Try beta.chemspider
- 6 of 6 defined stereocentres
(4aR,4bS,6aS,7R,9aS,9bR)-7-Acetyl-11-chloro-7-hydroxy-4a,6a-dimethyl-4a,4b,5,6,6a,7,8,9,9a,9b-decahydroindeno[4,5-h]isochromen-2(4H)-one
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)OC[C@]34C)Cl)C)O
InChI=1S/C20H25ClO4/c1-11(22)20(24)7-5-14-12-8-16(21)15-9-17(23)25-10-18(15,2)13(12)4-6-19(14,20)3/h8-9,12-14,24H,4-7,10H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1
ZLLOIFNEEWYATC-XMUHMHRVSA-N
CSID:2310122, http://www.chemspider.com/Chemical-Structure.2310122.html (accessed 04:32, Jun 1, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.85 (Adapted Stein & Brown method) Melting Pt (deg C): 197.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-011 (Modified Grain method) Subcooled liquid VP: 1.89E-009 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): 247.1 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.697 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.673E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -6.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0917 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7010 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9671 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4416 Biowin6 (MITI Non-Linear Model): 0.0369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2688 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): 2.52E-007 Pa (1.89E-009 mm Hg) Log Koa (Koawin est ): 8.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.9 Octanol/air (Koa) model: 5.82E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.00464 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.9781 E-12 cm3/molecule-sec Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.471 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 540.4 Log Koc: 2.733 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 = 0.940 (BCF = 8.71) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 1.39E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.046E+004 hours (3352 days) Half-Life from Model Lake : 8.779E+005 hours (3.658E+004 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 0.101 5.83 1000 Water 23.7 4.32e+003 1000 Soil 76 8.64e+003 1000 Sediment 0.114 3.89e+004 0 Persistence Time: 2.14e+003 hr
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