Try beta.chemspider
- 4 of 4 defined stereocentres
(3R,3aR,9aS,9bS)-3,6,9-Trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
C[C@@H]1[C@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C
InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13+,14+/m1/s1
BJPSSVHNEGMBDQ-JYILRKAJSA-N
CSID:1065582, http://www.chemspider.com/Chemical-Structure.1065582.html (accessed 06:04, Jun 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.91 (Adapted Stein & Brown method) Melting Pt (deg C): 133.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-006 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 626.3 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.22E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.176E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -5.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8113 Biowin2 (Non-Linear Model) : 0.9584 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7726 (weeks ) Biowin4 (Primary Survey Model) : 3.6991 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5375 Biowin6 (MITI Non-Linear Model): 0.2204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2216 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00257 Pa (1.93E-005 mm Hg) Log Koa (Koawin est ): 7.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00117 Octanol/air (Koa) model: 7.16E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0404 Mackay model : 0.0853 Octanol/air (Koa) model: 0.000573 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.2327 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.620 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 55.453121 E-17 cm3/molecule-sec Half-Life = 0.021 Days (at 7E11 mol/cm3) Half-Life = 29.759 Min Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 387.3 Log Koc: 2.588 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 = 0.740 (BCF = 5.501) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 6.22E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.477E+004 hours (615.6 days) Half-Life from Model Lake : 1.613E+005 hours (6721 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 0.0495 0.43 1000 Water 33.1 360 1000 Soil 66.7 720 1000 Sediment 0.103 3.24e+003 0 Persistence Time: 414 hr
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