Try beta.chemspider
- 7 of 7 defined stereocentres
(1S,2R,5R,6R,7R,8R,11R)-5,7,11-Trihydroxy-2,7-dimethyl-10H-spiro[9-oxatricyclo[6.3.1.0~1,5~]dodecane-6,3'-oxetane]-2',10-dione
C[C@@H]1CC[C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O
InChI=1S/C15H20O7/c1-7-3-4-15(20)13(7)5-8(22-10(17)9(13)16)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9+,12+,13+,14+,15-/m1/s1
OHFIOPJOZFMKFF-HIIDGFEESA-N
CSID:146379, http://www.chemspider.com/Chemical-Structure.146379.html (accessed 10:03, May 13, 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) = -1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.99 (Adapted Stein & Brown method) Melting Pt (deg C): 212.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-013 (Modified Grain method) Subcooled liquid VP: 2.09E-011 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): 1.748e+005 log Kow used: -1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8894e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.59E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.031E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.44 (KowWin est) Log Kaw used: -8.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3702 Biowin2 (Non-Linear Model) : 0.7227 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1009 (months ) Biowin4 (Primary Survey Model) : 3.3707 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0191 Biowin6 (MITI Non-Linear Model): 0.8318 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5452 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): 2.79E-009 Pa (2.09E-011 mm Hg) Log Koa (Koawin est ): 7.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+003 Octanol/air (Koa) model: 3.9E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.000312 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7056 E-12 cm3/molecule-sec Half-Life = 0.416 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.993 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (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: -1.44 (estimated) Volatilization from Water: Henry LC: 5.59E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.851E+007 hours (7.712E+005 days) Half-Life from Model Lake : 2.019E+008 hours (8.414E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.359 9.99 1000 Water 53.4 1.44e+003 1000 Soil 46.1 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 842 hr
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