Try beta.chemspider
- 6 of 6 defined stereocentres
(2S,4a'R,4b'S,7'S,8a'S,10a'S)-3'-Hydroxy-4b',7',10a'-trimethyl-7'-vinyl-4a',4b',5',6',7',8',8a',9',10',10a'-decahydro-2'H-spiro[oxirane-2,1'-phenanthren]-2'-one
O=C3C(\O)=C/[C@@H]1[C@@]4([C@@H](CC[C@@]1([C@@]32OC2)C)C[C@](\C=C)(C)CC4)C
InChI=1S/C20H28O3/c1-5-17(2)8-9-18(3)13(11-17)6-7-19(4)15(18)10-14(21)16(22)20(19)12-23-20/h5,10,13,15,21H,1,6-9,11-12H2,2-4H3/t13-,15+,17-,18-,19-,20-/m0/s1
XJFGTYYCVFPPMQ-JXCDLVPQSA-N
CSID:9697361, http://www.chemspider.com/Chemical-Structure.9697361.html (accessed 19:35, 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) = 6.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.47 (Adapted Stein & Brown method) Melting Pt (deg C): 172.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-009 (Modified Grain method) Subcooled liquid VP: 6.94E-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): 0.04234 log Kow used: 6.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0004613 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.026E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.28 (KowWin est) Log Kaw used: -4.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3206 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7802 (months ) Biowin4 (Primary Survey Model) : 2.8749 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4908 Biowin6 (MITI Non-Linear Model): 0.1245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1912 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): 9.25E-006 Pa (6.94E-008 mm Hg) Log Koa (Koawin est ): 10.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.324 Octanol/air (Koa) model: 0.00578 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 0.316 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.2066 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.077 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 193 Log Koc: 2.286 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 8.837E-006 L/mol-sec Ka Half-Life at pH 7: 2.485E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.138 (BCF = 1.374e+004) log Kow used: 6.28 (estimated) Volatilization from Water: Henry LC: 1.98E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 527.8 hours (21.99 days) Half-Life from Model Lake : 5907 hours (246.1 days) Removal In Wastewater Treatment: Total removal: 93.04 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.27 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 0.0202 1.95 1000 Water 2.27 1.44e+003 1000 Soil 35 2.88e+003 1000 Sediment 62.7 1.3e+004 0 Persistence Time: 4.21e+003 hr
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