Try beta.chemspider
- 7 of 7 defined stereocentres
(1S,6S,7R,8S,8aR)-6-Hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,6,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate
CCC(C)(C)C(=O)O[C@H]1CC(=CC2=C[C@H]([C@@H]([C@@H]([C@@H]12)CC[C@@H]3C[C@H](CC(=O)O3)O)C)O)C
InChI=1S/C25H38O6/c1-6-25(4,5)24(29)31-21-10-14(2)9-16-11-20(27)15(3)19(23(16)21)8-7-18-12-17(26)13-22(28)30-18/h9,11,15,17-21,23,26-27H,6-8,10,12-13H2,1-5H3/t15-,17-,18-,19+,20-,21+,23+/m1/s1
ZHTMJJNBYMYMRV-VVSCFXOTSA-N
CSID:10318136, http://www.chemspider.com/Chemical-Structure.10318136.html (accessed 18:38, May 21, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.30 (Adapted Stein & Brown method) Melting Pt (deg C): 238.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-015 (Modified Grain method) Subcooled liquid VP: 9.45E-013 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): 0.4919 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9767 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.359E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -9.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0225 Biowin2 (Non-Linear Model) : 0.9960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6271 (weeks-months) Biowin4 (Primary Survey Model) : 3.7841 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8056 Biowin6 (MITI Non-Linear Model): 0.1863 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5603 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): 1.26E-010 Pa (9.45E-013 mm Hg) Log Koa (Koawin est ): 13.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E+004 Octanol/air (Koa) model: 7.69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 305.4745 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.210 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.650 Min Reaction With Nitrate Radicals May Be Important! 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 : 482.2 Log Koc: 2.683 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 = 2.526 (BCF = 336.1) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 1.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.009E+008 hours (4.203E+006 days) Half-Life from Model Lake : 1.1E+009 hours (4.585E+007 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 0.00115 0.0266 1000 Water 16.6 900 1000 Soil 77.3 1.8e+003 1000 Sediment 6.1 8.1e+003 0 Persistence Time: 1.12e+003 hr
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