- 8 of 8 defined stereocentres
(1S,4S,6S,8R,9S,12S,13S,16R)-6,9-Dihydroxy-7,7-dimethyl-17-methylene-3,10-dioxapentacyclo[14.2.1.0~1,13~.0~4,12~.0~8,12~]nonadecane-2,18-dione
CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C
InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16+,19+,20-/m1/s1
MQOJPNKACWKUGI-UJBBOIRVSA-N
CSID:65866, http://www.chemspider.com/Chemical-Structure.65866.html (accessed 20:49, Nov 30, 2023)
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): 509.62 (Adapted Stein & Brown method) Melting Pt (deg C): 217.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-013 (Modified Grain method) Subcooled liquid VP: 2.97E-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): 1247 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 847.66 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 : 9.59E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.017E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -14.407 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1743 Biowin2 (Non-Linear Model) : 0.0076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1909 (months ) Biowin4 (Primary Survey Model) : 3.3204 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8085 Biowin6 (MITI Non-Linear Model): 0.2578 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0479 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): 3.96E-009 Pa (2.97E-011 mm Hg) Log Koa (Koawin est ): 15.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 758 Octanol/air (Koa) model: 337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.6753 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.055 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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: 0.73 (estimated) Volatilization from Water: Henry LC: 9.59E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.162E+013 hours (4.843E+011 days) Half-Life from Model Lake : 1.268E+014 hours (5.283E+012 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 4.51e-005 1.94 1000 Water 45.9 1.44e+003 1000 Soil 54 2.88e+003 1000 Sediment 0.094 1.3e+004 0 Persistence Time: 1.23e+003 hr
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