Try beta.chemspider
- 4 of 4 defined stereocentres
(4aS,6aS,12aS,12bR)-9-Methoxy-4a,6a,12a-trimethyl-4-methylene-2,3,4,4a,5,6,6a,7,12a,12b-decahydro-1H-benzo[c]xanthene-8,11-dione
C[C@@]12CC[C@]3([C@H]([C@@]1(OC4=C(C2)C(=O)C(=CC4=O)OC)C)CCCC3=C)C
InChI=1S/C22H28O4/c1-13-7-6-8-17-21(13,3)10-9-20(2)12-14-18(24)16(25-5)11-15(23)19(14)26-22(17,20)4/h11,17H,1,6-10,12H2,2-5H3/t17-,20+,21-,22+/m1/s1
FDSDIYQHKYXSBM-YCZSINBZSA-N
CSID:553449, http://www.chemspider.com/Chemical-Structure.553449.html (accessed 18:37, Apr 25, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.96 (Adapted Stein & Brown method) Melting Pt (deg C): 185.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-008 (Modified Grain method) Subcooled liquid VP: 1.96E-006 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): 0.712 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4771 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.681E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -6.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6550 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7128 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8092 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2439 Biowin6 (MITI Non-Linear Model): 0.0250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6844 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): 0.000261 Pa (1.96E-006 mm Hg) Log Koa (Koawin est ): 11.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0115 Octanol/air (Koa) model: 0.0899 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.293 Mackay model : 0.479 Octanol/air (Koa) model: 0.878 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.6189 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.251 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.699999 E-17 cm3/molecule-sec Half-Life = 0.149 Days (at 7E11 mol/cm3) Half-Life = 3.572 Hrs Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 116.2 Log Koc: 2.065 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 = 2.817 (BCF = 655.9) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 2.48E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.457E+005 hours (1.857E+004 days) Half-Life from Model Lake : 4.863E+006 hours (2.026E+005 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.00421 1.47 1000 Water 4.13 4.32e+003 1000 Soil 88.4 8.64e+003 1000 Sediment 7.43 3.89e+004 0 Persistence Time: 7.05e+003 hr
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