Try beta.chemspider
- 5 of 5 defined stereocentres
(3aS,6R,6aR,8R,9bS)-6,8-Dihydroxy-6,9-dimethyl-3-methylene-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2(3H)-one
CC1=C2[C@@H](C[C@H]1O)[C@](CC[C@@H]3[C@@H]2OC(=O)C3=C)(C)O
InChI=1S/C15H20O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h9-11,13,16,18H,1,4-6H2,2-3H3/t9-,10+,11+,13-,15+/m0/s1
ZHDDWGCKBPKENN-UKKPDTPPSA-N
CSID:10297942, http://www.chemspider.com/Chemical-Structure.10297942.html (accessed 05:35, Jun 2, 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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.26 (Adapted Stein & Brown method) Melting Pt (deg C): 152.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-009 (Modified Grain method) Subcooled liquid VP: 3.06E-008 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): 4645 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3551.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.153E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -7.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7707 Biowin2 (Non-Linear Model) : 0.9387 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7031 (weeks-months) Biowin4 (Primary Survey Model) : 3.6714 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6204 Biowin6 (MITI Non-Linear Model): 0.2753 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2980 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): 4.08E-006 Pa (3.06E-008 mm Hg) Log Koa (Koawin est ): 8.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.735 Octanol/air (Koa) model: 9.31E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 0.00739 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.0759 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.850 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 121.137497 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.623 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.73 (estimated) Volatilization from Water: Henry LC: 3.46E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.751E+006 hours (1.146E+005 days) Half-Life from Model Lake : 3.001E+007 hours (1.25E+006 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.014 0.2 1000 Water 49.6 900 1000 Soil 50.2 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 642 hr
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