Try beta.chemspider
- 4 of 4 defined stereocentres
Methyl (3aR,5R,7R,7aS)-5-acetoxy-7-(2-acetoxyethoxy)hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
O=C(OC)[C@]1(OC(=O)C)C[C@H]2OC3(O[C@H]2[C@H](OCCOC(=O)C)C1)CCCCC3
InChI=1S/C20H30O9/c1-13(21)25-9-10-26-15-11-19(18(23)24-3,27-14(2)22)12-16-17(15)29-20(28-16)7-5-4-6-8-20/h15-17H,4-12H2,1-3H3/t15-,16-,17+,19-/m1/s1
PPQBAAWKSKKFOH-VXIBKDFQSA-N
CSID:8701237, http://www.chemspider.com/Chemical-Structure.8701237.html (accessed 16:14, Jun 14, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.96 (Adapted Stein & Brown method) Melting Pt (deg C): 154.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.24E-008 (Modified Grain method) Subcooled liquid VP: 1.54E-006 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): 18.35 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1270.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.152E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -11.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3372 Biowin2 (Non-Linear Model) : 0.0125 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2537 (weeks-months) Biowin4 (Primary Survey Model) : 3.6006 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9255 Biowin6 (MITI Non-Linear Model): 0.6365 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9971 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): 0.000205 Pa (1.54E-006 mm Hg) Log Koa (Koawin est ): 13.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0146 Octanol/air (Koa) model: 23.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.345 Mackay model : 0.539 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.0752 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.972 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.442 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.08 Log Koc: 1.545 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.055E-001 L/mol-sec Kb Half-Life at pH 8: 26.262 days Kb Half-Life at pH 7: 262.618 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.223 (BCF = 16.7) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 8.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.447E+010 hours (6.027E+008 days) Half-Life from Model Lake : 1.578E+011 hours (6.575E+009 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 1.12e-006 3.95 1000 Water 16 900 1000 Soil 83.8 1.8e+003 1000 Sediment 0.131 8.1e+003 0 Persistence Time: 1.65e+003 hr
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