Try beta.chemspider
- 6 of 6 defined stereocentres
(1S,2S,5S,8R,11R,12R)-5-Methoxy-2,12-dimethyl-6-methylene-16-oxapentacyclo[10.3.2.1~5,8~.0~1,11~.0~2,8~]octadecane-7,17-dione
C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@@]3(CC[C@](C4)(C(=C)C5=O)OC)C)OC2=O
InChI=1S/C21H28O4/c1-13-15(22)19-9-6-14-17(2)7-5-8-21(14,25-16(17)23)18(19,3)10-11-20(13,12-19)24-4/h14H,1,5-12H2,2-4H3/t14-,17-,18+,19+,20+,21+/m1/s1
UCXBBKCPRLOQQA-HQHFYQKISA-N
CSID:10203504, http://www.chemspider.com/Chemical-Structure.10203504.html (accessed 04:20, Apr 26, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.91 (Adapted Stein & Brown method) Melting Pt (deg C): 182.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-008 (Modified Grain method) Subcooled liquid VP: 1.1E-006 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): 6.289 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.75471 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.794E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -7.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5024 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4864 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7806 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6723 Biowin6 (MITI Non-Linear Model): 0.4078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6188 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): 0.000147 Pa (1.1E-006 mm Hg) Log Koa (Koawin est ): 11.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0205 Octanol/air (Koa) model: 0.0275 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.425 Mackay model : 0.621 Octanol/air (Koa) model: 0.688 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.4605 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.747 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1075 Log Koc: 3.031 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 = 2.029 (BCF = 107) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 7.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.437E+006 hours (5.989E+004 days) Half-Life from Model Lake : 1.568E+007 hours (6.533E+005 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 0.00249 3.42 1000 Water 4.9 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.596 3.89e+004 0 Persistence Time: 7.24e+003 hr
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