Try beta.chemspider
- 5 of 5 defined stereocentres
(3R,4aR,6aS,10aS,10bR)-3-Ethyl-5,10b-dimethyl-3,4,4a,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]isochromen-1-one
CC[C@@H]1C[C@@H]2C(=C[C@@H]3CCCC[C@@H]3[C@]2(C(=O)O1)C)C
InChI=1S/C17H26O2/c1-4-13-10-15-11(2)9-12-7-5-6-8-14(12)17(15,3)16(18)19-13/h9,12-15H,4-8,10H2,1-3H3/t12-,13+,14-,15+,17+/m0/s1
DOVJKETUGTWKML-LVNYTYFRSA-N
CSID:112579, http://www.chemspider.com/Chemical-Structure.112579.html (accessed 07:21, Apr 25, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.43 (Adapted Stein & Brown method) Melting Pt (deg C): 111.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.11E-006 (Modified Grain method) Subcooled liquid VP: 5.07E-005 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): 4.611 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46588 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.24E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.324E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -1.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6129 Biowin2 (Non-Linear Model) : 0.8374 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5474 (weeks-months) Biowin4 (Primary Survey Model) : 3.5447 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5481 Biowin6 (MITI Non-Linear Model): 0.2644 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0548 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): 0.00676 Pa (5.07E-005 mm Hg) Log Koa (Koawin est ): 5.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000444 Octanol/air (Koa) model: 1.33E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0158 Mackay model : 0.0343 Octanol/air (Koa) model: 1.06E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.7608 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.169 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.025 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.369E+004 Log Koc: 4.137 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 = 2.583 (BCF = 382.7) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 0.000824 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.804 hours Half-Life from Model Lake : 166.4 hours (6.934 days) Removal In Wastewater Treatment: Total removal: 54.52 percent Total biodegradation: 0.35 percent Total sludge adsorption: 39.07 percent Total to Air: 15.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0393 0.502 1000 Water 9.45 900 1000 Soil 86.4 1.8e+003 1000 Sediment 4.08 8.1e+003 0 Persistence Time: 952 hr
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