Try beta.chemspider
- 3 of 3 defined stereocentres
(3S,4aR,8aS)-3-(3-Furyl)-5,5-dimethyloctahydro-1H-isochromen-1-one
C[C@]1([C@H]2[C@@H](C(=O)O[C@@H](C2)C3=COC=C3)CCC1)C
InChI=1S/C15H20O3/c1-15(2)6-3-4-11-12(15)8-13(18-14(11)16)10-5-7-17-9-10/h5,7,9,11-13H,3-4,6,8H2,1-2H3/t11-,12+,13-/m0/s1
FFADPQLZGWESJY-XQQFMLRXSA-N
CSID:9033118, http://www.chemspider.com/Chemical-Structure.9033118.html (accessed 12:48, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.25 (Adapted Stein & Brown method) Melting Pt (deg C): 111.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-005 (Modified Grain method) Subcooled liquid VP: 8.4E-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): 28.83 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.136 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.337E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -2.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6196 Biowin2 (Non-Linear Model) : 0.8628 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5785 (weeks-months) Biowin4 (Primary Survey Model) : 3.5650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5042 Biowin6 (MITI Non-Linear Model): 0.3896 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1398 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): 0.0112 Pa (8.4E-005 mm Hg) Log Koa (Koawin est ): 6.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000268 Octanol/air (Koa) model: 5.96E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00958 Mackay model : 0.021 Octanol/air (Koa) model: 4.77E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.4095 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.163 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7503 Log Koc: 3.875 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 = 1.936 (BCF = 86.27) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 2.65E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 36.42 hours (1.518 days) Half-Life from Model Lake : 529.5 hours (22.06 days) Removal In Wastewater Treatment: Total removal: 12.55 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.09 percent Total to Air: 1.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.121 2.33 1000 Water 16.7 900 1000 Soil 82.2 1.8e+003 1000 Sediment 1 8.1e+003 0 Persistence Time: 1.01e+003 hr
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