Try beta.chemspider
- 7 of 8 defined stereocentres
(4aR,4bS,5S,7R,10aS,10bR,11R)-8-Chloro-6a-ethyl-7-hydroxy-5,11-dimethyl-4,4a,4b,5,6,6a,7,10,10a,10b,11,12-dodecahydro-2(3H)-chrysenone
O=C4\C=C2/[C@@H]([C@H]1[C@H](CC3([C@@H](O)C(\Cl)=C/C[C@H]3[C@@H]1[C@H](C)C2)CC)C)CC4
InChI=1S/C22H31ClO2/c1-4-22-11-13(3)19-16-6-5-15(24)10-14(16)9-12(2)20(19)17(22)7-8-18(23)21(22)25/h8,10,12-13,16-17,19-21,25H,4-7,9,11H2,1-3H3/t12-,13+,16+,17+,19-,20+,21+,22?/m1/s1
JJSKKTWRAZBSIS-IAOLNKRSSA-N
CSID:9863821, http://www.chemspider.com/Chemical-Structure.9863821.html (accessed 10:07, May 20, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.22 (Adapted Stein & Brown method) Melting Pt (deg C): 177.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-010 (Modified Grain method) Subcooled liquid VP: 9.71E-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): 1.072 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40792 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 : 5.22E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.123E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -6.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4450 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1493 (months ) Biowin4 (Primary Survey Model) : 3.1773 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2287 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4556 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): 1.29E-006 Pa (9.71E-009 mm Hg) Log Koa (Koawin est ): 11.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32 Octanol/air (Koa) model: 0.0935 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 0.882 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.2894 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.949 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): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.501E+004 Log Koc: 4.176 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 = 3.081 (BCF = 1205) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 5.22E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.137E+005 hours (8903 days) Half-Life from Model Lake : 2.331E+006 hours (9.713E+004 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.0248 1.2 1000 Water 9.34 1.44e+003 1000 Soil 67.2 2.88e+003 1000 Sediment 23.4 1.3e+004 0 Persistence Time: 2.16e+003 hr
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