Try beta.chemspider
- 5 of 6 defined stereocentres
Methyl (4aS,5S,7R,8S,8aR)-5-acetoxy-8-formyl-2-hydroxy-4a,7-dimethyloctahydro-2H-chromene-5-carboxylate
O=C(O[C@@]2(C(=O)OC)C[C@H]([C@H](C=O)[C@H]1OC(O)CC[C@@]12C)C)C
InChI=1S/C16H24O7/c1-9-7-16(14(20)21-4,23-10(2)18)15(3)6-5-12(19)22-13(15)11(9)8-17/h8-9,11-13,19H,5-7H2,1-4H3/t9-,11+,12?,13-,15+,16-/m1/s1
XKBIKOBVZTWJSV-VCQCNWLPSA-N
CSID:9901903, http://www.chemspider.com/Chemical-Structure.9901903.html (accessed 22:26, Apr 23, 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) = 0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.94 (Adapted Stein & Brown method) Melting Pt (deg C): 123.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-008 (Modified Grain method) Subcooled liquid VP: 3.65E-007 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): 2.59e+004 log Kow used: 0.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2533e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.323E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.02 (KowWin est) Log Kaw used: -13.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.846 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6677 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5033 (weeks-months) Biowin4 (Primary Survey Model) : 3.8414 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2426 Biowin6 (MITI Non-Linear Model): 0.9338 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0111 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): 4.87E-005 Pa (3.65E-007 mm Hg) Log Koa (Koawin est ): 13.846 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0616 Octanol/air (Koa) model: 17.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.69 Mackay model : 0.831 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.9539 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.885 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.225E-002 L/mol-sec Kb Half-Life at pH 8: 189.851 days Kb Half-Life at pH 7: 5.198 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.02 (estimated) Volatilization from Water: Henry LC: 3.65E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.907E+012 hours (1.211E+011 days) Half-Life from Model Lake : 3.171E+013 hours (1.321E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.78e-008 1.77 1000 Water 45.7 900 1000 Soil 54.2 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 982 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight