Try beta.chemspider
- 6 of 6 defined stereocentres
(4aR,4bS,6aS,7R,10aS,10bR)-8-Chloro-7-ethyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,5,6,6a,7,10,10a,10b,11,12-dodecahydro-2(3H)-chrysenone
O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@](O)(C(\Cl)=C/C[C@H]3[C@@H]1CC2)CC)C)(C)CC4
InChI=1S/C22H31ClO2/c1-4-22(25)19(23)8-7-18-16-6-5-14-13-15(24)9-11-20(14,2)17(16)10-12-21(18,22)3/h8,13,16-18,25H,4-7,9-12H2,1-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
RFKGIBVQOMWWLS-LHZXLZLDSA-N
CSID:9669078, http://www.chemspider.com/Chemical-Structure.9669078.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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.28 (Adapted Stein & Brown method) Melting Pt (deg C): 180.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.89E-010 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 0.9307 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.80962 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]: 2.509E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -6.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0816 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5651 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7409 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1925 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6547 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): 2.75E-006 Pa (2.06E-008 mm Hg) Log Koa (Koawin est ): 11.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09 Octanol/air (Koa) model: 0.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 0.898 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.3591 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.040 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.300162 E-17 cm3/molecule-sec Half-Life = 0.881 Days (at 7E11 mol/cm3) Half-Life = 21.154 Hrs Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.286E+004 Log Koc: 4.109 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 = 3.136 (BCF = 1369) log Kow used: 4.98 (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: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.0136 1.89 1000 Water 4.28 4.32e+003 1000 Soil 75.8 8.64e+003 1000 Sediment 19.9 3.89e+004 0 Persistence Time: 5.91e+003 hr
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