Try beta.chemspider
- 5 of 5 defined stereocentres
(1'R,3R,3a'R,4'S,7a'S)-3a',4'-Dimethyl-4-methylene-2-oxodecahydrospiro[furan-3,2'-inden]-1'-yl acetate
C[C@H]1CCC[C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C)C(=C)COC3=O)C
InChI=1S/C17H24O4/c1-10-6-5-7-13-14(21-12(3)18)17(9-16(10,13)4)11(2)8-20-15(17)19/h10,13-14H,2,5-9H2,1,3-4H3/t10-,13+,14+,16+,17+/m0/s1
ZZZDGYZKGIPSPD-MGNHCAFKSA-N
CSID:4478782, http://www.chemspider.com/Chemical-Structure.4478782.html (accessed 03:18, Jul 8, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.00 (Adapted Stein & Brown method) Melting Pt (deg C): 130.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-006 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 6.488 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.623 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.43E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.115E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -4.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5889 Biowin2 (Non-Linear Model) : 0.9726 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4092 (weeks-months) Biowin4 (Primary Survey Model) : 3.5769 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8146 Biowin6 (MITI Non-Linear Model): 0.6648 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3562 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): 0.00285 Pa (2.14E-005 mm Hg) Log Koa (Koawin est ): 8.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00105 Octanol/air (Koa) model: 4.94E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0366 Mackay model : 0.0776 Octanol/air (Koa) model: 0.00394 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.1276 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.941 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0571 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1687 Log Koc: 3.227 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 = 2.295 (BCF = 197.1) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 9.43E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1063 hours (44.31 days) Half-Life from Model Lake : 1.174E+004 hours (489.3 days) Removal In Wastewater Treatment: Total removal: 25.34 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.138 3.34 1000 Water 17.2 900 1000 Soil 79.6 1.8e+003 1000 Sediment 3.13 8.1e+003 0 Persistence Time: 1.09e+003 hr
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