Try beta.chemspider
- 9 of 9 defined stereocentres
(3aR,5aR,6S,9R,10aR)-8-(Hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-6-(beta-D-xylopyranosyloxy)-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-9-yl acetate
O=C(O[C@H]4C(=C/[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@]3(C)[C@@H](/C2=C(\C(C)C)CC[C@]2(C)CC3)C4)\CO)C
InChI=1S/C27H42O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,14,18-21,23-25,28,30-32H,6-9,11-13H2,1-5H3/t18-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1
BNEKFVWNEHVFNT-JGSLRZJPSA-N
CSID:8382390, http://www.chemspider.com/Chemical-Structure.8382390.html (accessed 19:48, May 6, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.58 (Adapted Stein & Brown method) Melting Pt (deg C): 264.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.27E-018 (Modified Grain method) Subcooled liquid VP: 3.51E-015 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): 1.064 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5730 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.64E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.059E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -13.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2586 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4446 (weeks-months) Biowin4 (Primary Survey Model) : 3.5545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5795 Biowin6 (MITI Non-Linear Model): 0.0232 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6991 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): 4.68E-013 Pa (3.51E-015 mm Hg) Log Koa (Koawin est ): 16.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.41E+006 Octanol/air (Koa) model: 2.02E+004 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 = 277.1269 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.789 Min Ozone Reaction: OVERALL Ozone Rate Constant = 131.725006 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.528 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 : 196.9 Log Koc: 2.294 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec Kb Half-Life at pH 8: 261.386 days Kb Half-Life at pH 7: 7.156 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.881 (BCF = 76.03) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 6.64E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.961E+012 hours (8.171E+010 days) Half-Life from Model Lake : 2.139E+013 hours (8.914E+011 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 0.0077 0.17 1000 Water 18.4 900 1000 Soil 80.7 1.8e+003 1000 Sediment 0.936 8.1e+003 0 Persistence Time: 1.05e+003 hr
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