Try beta.chemspider
- 12 of 13 defined stereocentres
(5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-5,6-Dihydroxy-10-[(2S,3R,4R,5S)-3-hydroxy-4-methoxy-5,6-dimethyl-2-heptanyl]-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one
CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)OC
InChI=1S/C29H50O6/c1-15(2)16(3)26(34-7)25(32)17(4)19-8-9-20-18-14-35-27(33)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-32H,8-14H2,1-7H3/t16-,17-,18-,19+,20-,21-,22?,23-,24+,25+,26+,28+,29+/m0/s1
VGDLHQZZHUAPQW-LOPGKBPISA-N
CSID:8895357, http://www.chemspider.com/Chemical-Structure.8895357.html (accessed 05:52, Jun 5, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.16 (Adapted Stein & Brown method) Melting Pt (deg C): 254.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.43E-017 (Modified Grain method) Subcooled liquid VP: 2.03E-014 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): 1.342 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 126.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-012 atm-m3/mole Group Method: 1.62E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.119E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -9.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4472 Biowin2 (Non-Linear Model) : 0.0305 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2931 (weeks-months) Biowin4 (Primary Survey Model) : 3.4347 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1789 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4697 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): 2.71E-012 Pa (2.03E-014 mm Hg) Log Koa (Koawin est ): 12.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+006 Octanol/air (Koa) model: 2.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.2809 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.579 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 : 5146 Log Koc: 3.711 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 = 1.789 (BCF = 61.58) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 4.52E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.881E+008 hours (1.2E+007 days) Half-Life from Model Lake : 3.143E+009 hours (1.31E+008 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.114 3.16 1000 Water 17.5 900 1000 Soil 81.7 1.8e+003 1000 Sediment 0.674 8.1e+003 0 Persistence Time: 1.13e+003 hr
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