Try beta.chemspider
- 5 of 5 defined stereocentres
(2S)-3-Acetoxy-2-hydroxypropyl (1S,2R,4aR,8aR)-2,4a,8a-trimethyl-5-(4-methyl-3-penten-1-yl)-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenecarboxylate
O=C(OC[C@H](O)COC(=O)[C@H]2[C@@H](CC[C@@]1(/C(=C\CC[C@@]12C)CC\C=C(/C)C)C)C)C
InChI=1S/C25H40O5/c1-17(2)9-7-10-20-11-8-13-25(6)22(18(3)12-14-24(20,25)5)23(28)30-16-21(27)15-29-19(4)26/h9,11,18,21-22,27H,7-8,10,12-16H2,1-6H3/t18-,21+,22-,24-,25-/m1/s1
CAOAPQVYLIYACO-COYNGRQVSA-N
CSID:8517565, http://www.chemspider.com/Chemical-Structure.8517565.html (accessed 10:47, May 4, 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) = 6.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.89 (Adapted Stein & Brown method) Melting Pt (deg C): 151.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-010 (Modified Grain method) Subcooled liquid VP: 5.72E-009 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): 0.01699 log Kow used: 6.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10668 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.25E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.479E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.60 (KowWin est) Log Kaw used: -7.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.022 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6865 Biowin2 (Non-Linear Model) : 0.9462 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2859 (weeks-months) Biowin4 (Primary Survey Model) : 3.5214 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7103 Biowin6 (MITI Non-Linear Model): 0.3910 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4434 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): 7.63E-007 Pa (5.72E-009 mm Hg) Log Koa (Koawin est ): 14.022 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93 Octanol/air (Koa) model: 25.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2353 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8607 Log Koc: 3.935 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.323E-001 L/mol-sec Kb Half-Life at pH 8: 60.643 days Kb Half-Life at pH 7: 1.660 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.383 (BCF = 2.417e+004) log Kow used: 6.60 (estimated) Volatilization from Water: Henry LC: 9.25E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.298E+006 hours (5.409E+004 days) Half-Life from Model Lake : 1.416E+007 hours (5.9E+005 days) Removal In Wastewater Treatment: Total removal: 93.56 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.78 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 0.00616 0.383 1000 Water 2.51 900 1000 Soil 30.5 1.8e+003 1000 Sediment 67 8.1e+003 0 Persistence Time: 2.9e+003 hr
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