Try beta.chemspider
- 7 of 7 defined stereocentres
Methyl (3aS,3bR,4R,5R,7S,7aR,8aR)-4-acetoxy-5-hydroxy-2,2-dimethyloctahydro-3aH-indeno[1,2-d][1,3]dioxole-7-carboxylate
O=C(OC)[C@@H]1[C@@H]2C[C@H]3OC(O[C@H]3[C@@H]2[C@@H](OC(=O)C)[C@H](O)C1)(C)C
InChI=1S/C16H24O7/c1-7(17)21-13-10(18)5-9(15(19)20-4)8-6-11-14(12(8)13)23-16(2,3)22-11/h8-14,18H,5-6H2,1-4H3/t8-,9-,10+,11+,12-,13-,14+/m0/s1
YJYASPDPDDFPSX-BWAHJPICSA-N
CSID:8815348, http://www.chemspider.com/Chemical-Structure.8815348.html (accessed 22:17, Apr 24, 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) = 0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.93 (Adapted Stein & Brown method) Melting Pt (deg C): 109.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-007 (Modified Grain method) Subcooled liquid VP: 7.63E-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): 9040 log Kow used: 0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4206.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.401E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.56 (KowWin est) Log Kaw used: -12.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2197 Biowin2 (Non-Linear Model) : 0.2770 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6845 (weeks-months) Biowin4 (Primary Survey Model) : 3.7884 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7826 Biowin6 (MITI Non-Linear Model): 0.2265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1817 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): 0.000102 Pa (7.63E-007 mm Hg) Log Koa (Koawin est ): 12.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0295 Octanol/air (Koa) model: 1.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.516 Mackay model : 0.702 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.8352 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.305 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.609 (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: 0.56 (estimated) Volatilization from Water: Henry LC: 1.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.226E+010 hours (3.844E+009 days) Half-Life from Model Lake : 1.006E+012 hours (4.193E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.38e-007 6.61 1000 Water 44.1 900 1000 Soil 55.8 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight