Try beta.chemspider
- 6 of 7 defined stereocentres
(4aR,4bS,7R,10aS,10bR,11R)-8-Chloro-6a-ethyl-1,7-dihydroxy-11-methyl-4,4a,4b,5,6,6a,7,10,10a,10b,11,12-dodecahydro-2(3H)-chrysenone
O=C4C(\O)=C2/[C@@H]([C@H]1CCC3([C@@H](O)C(\Cl)=C/C[C@H]3[C@@H]1[C@H](C)C2)CC)CC4
InChI=1S/C21H29ClO3/c1-3-21-9-8-13-12-4-7-17(23)19(24)14(12)10-11(2)18(13)15(21)5-6-16(22)20(21)25/h6,11-13,15,18,20,24-25H,3-5,7-10H2,1-2H3/t11-,12-,13-,15+,18-,20+,21?/m1/s1
VFMVLZGIMQUFGP-XDVDMWCASA-N
CSID:9676271, http://www.chemspider.com/Chemical-Structure.9676271.html (accessed 00:45, Apr 24, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.97 (Adapted Stein & Brown method) Melting Pt (deg C): 206.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-012 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 1 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.068697 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.699E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -3.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6028 Biowin2 (Non-Linear Model) : 0.0186 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3049 (weeks-months) Biowin4 (Primary Survey Model) : 3.3039 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3847 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3292 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): 2.23E-008 Pa (1.67E-010 mm Hg) Log Koa (Koawin est ): 8.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 135 Octanol/air (Koa) model: 0.000105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.00833 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.5301 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.831 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.451056 E-17 cm3/molecule-sec Half-Life = 0.136 Days (at 7E11 mol/cm3) Half-Life = 3.255 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 : 463.4 Log Koc: 2.666 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 = 3.097 (BCF = 1251) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 4.87E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 231.6 hours (9.65 days) Half-Life from Model Lake : 2687 hours (112 days) Removal In Wastewater Treatment: Total removal: 75.39 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.67 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0366 1.1 1000 Water 11.9 900 1000 Soil 64.7 1.8e+003 1000 Sediment 23.4 8.1e+003 0 Persistence Time: 1.39e+003 hr
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