Try beta.chemspider
- 5 of 6 defined stereocentres
(4aS,4bS,6aR,9aS,9bS)-7-Ethynyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydrobenzo[h]cyclopenta[c]chromen-2(3H)-one
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2OC[C@]4([C@H]3CCC4(C#C)O)C
InChI=1S/C20H26O3/c1-4-20(22)10-8-16-15-6-5-13-11-14(21)7-9-18(13,2)17(15)23-12-19(16,20)3/h1,11,15-17,22H,5-10,12H2,2-3H3/t15-,16-,17-,18-,19-,20?/m0/s1
ZPNQMHXTVUJDII-BIPVHDJMSA-N
CSID:169164, http://www.chemspider.com/Chemical-Structure.169164.html (accessed 05:24, Apr 27, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.89 (Adapted Stein & Brown method) Melting Pt (deg C): 170.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-009 (Modified Grain method) Subcooled liquid VP: 1.01E-007 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): 1168 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 535.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.44E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.141E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -10.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2945 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8368 (months ) Biowin4 (Primary Survey Model) : 2.9018 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2812 Biowin6 (MITI Non-Linear Model): 0.0358 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7702 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): 1.35E-005 Pa (1.01E-007 mm Hg) Log Koa (Koawin est ): 12.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.223 Octanol/air (Koa) model: 0.457 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.889 Mackay model : 0.947 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.1187 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.002 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec Half-Life = 1.005 Days (at 7E11 mol/cm3) Half-Life = 24.116 Hrs Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 226.7 Log Koc: 2.355 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 = 0.605 (BCF = 4.025) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 6.44E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.612E+009 hours (6.717E+007 days) Half-Life from Model Lake : 1.759E+010 hours (7.328E+008 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 6.1e-005 1.85 1000 Water 30.3 1.44e+003 1000 Soil 69.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.62e+003 hr
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