Try beta.chemspider
- 7 of 8 defined stereocentres
(1S,3S,7S,8S,8aR)-3-Hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2-methylbutanoate
O=C(O[C@@H]1[C@H]3C(=C/[C@@H](O)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)C(C)CC
InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13?,14-,16+,17+,18+,19-,20-,22-/m0/s1
OQARDMYXSOFTLN-RXYRLICESA-N
CSID:9764306, http://www.chemspider.com/Chemical-Structure.9764306.html (accessed 04:50, Jun 1, 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) = 3.19 Log Kow (Exper. database match) = 2.42 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.69 (Adapted Stein & Brown method) Melting Pt (deg C): 220.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-014 (Modified Grain method) Subcooled liquid VP: 3.49E-012 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): 23.93 log Kow used: 2.42 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.085 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 : 5.84E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.303E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (exp database) Log Kaw used: -9.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2198 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9012 (weeks ) Biowin4 (Primary Survey Model) : 3.9780 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7761 Biowin6 (MITI Non-Linear Model): 0.2362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8143 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.65E-010 Pa (3.49E-012 mm Hg) Log Koa (Koawin est ): 12.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.45E+003 Octanol/air (Koa) model: 0.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.6264 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.502 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 : 196.3 Log Koc: 2.293 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 = 1.163 (BCF = 14.57) log Kow used: 2.42 (expkow database) Volatilization from Water: Henry LC: 5.84E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.021E+008 hours (8.422E+006 days) Half-Life from Model Lake : 2.205E+009 hours (9.188E+007 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 0.0234 0.22 1000 Water 27.8 360 1000 Soil 72 720 1000 Sediment 0.171 3.24e+003 0 Persistence Time: 445 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight