Try beta.chemspider
- 3 of 3 defined stereocentres
(6R,7R,7aS)-7-Isopropenyl-3,6-dimethyl-6-vinyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one
CC1=C2CC[C@]([C@H]([C@@H]2OC1=O)C(=C)C)(C)C=C
InChI=1S/C15H20O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,12-13H,1-2,7-8H2,3-5H3/t12-,13+,15-/m0/s1
GXRBKDQCWNWEHB-GUTXKFCHSA-N
CSID:9746957, http://www.chemspider.com/Chemical-Structure.9746957.html (accessed 03:41, Jul 4, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.35 (Adapted Stein & Brown method) Melting Pt (deg C): 85.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.86E-005 (Modified Grain method) Subcooled liquid VP: 0.000263 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): 9.995 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2735 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.098E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -1.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6272 Biowin2 (Non-Linear Model) : 0.8876 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6139 (weeks-months) Biowin4 (Primary Survey Model) : 3.5881 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5288 Biowin6 (MITI Non-Linear Model): 0.2847 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0938 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): 0.0351 Pa (0.000263 mm Hg) Log Koa (Koawin est ): 5.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.56E-005 Octanol/air (Koa) model: 1.58E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00308 Mackay model : 0.0068 Octanol/air (Koa) model: 1.26E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.5796 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.030 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 49.434372 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.382 Min Fraction sorbed to airborne particulates (phi): 0.00494 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3289 Log Koc: 3.517 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 = 2.430 (BCF = 268.9) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 0.000437 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.598 hours Half-Life from Model Lake : 167.1 hours (6.961 days) Removal In Wastewater Treatment: Total removal: 41.97 percent Total biodegradation: 0.31 percent Total sludge adsorption: 30.60 percent Total to Air: 11.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0332 0.438 1000 Water 10.4 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2.82 8.1e+003 0 Persistence Time: 952 hr
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