Try beta.chemspider
- 5 of 5 defined stereocentres
(3aS,5R,5aR,8aS,8bR)-2,2,7,7-Tetramethyl-N-(2-methylphenyl)tetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-carboxamide
O=C(Nc1ccccc1C)[C@@H]3O[C@H]4OC(O[C@@H]4[C@H]2OC(O[C@H]23)(C)C)(C)C
InChI=1S/C19H25NO6/c1-10-8-6-7-9-11(10)20-16(21)14-12-13(24-18(2,3)23-12)15-17(22-14)26-19(4,5)25-15/h6-9,12-15,17H,1-5H3,(H,20,21)/t12-,13+,14-,15-,17+/m1/s1
MJFQMQCKFRMQEL-YCCFLXJFSA-N
CSID:5581869, http://www.chemspider.com/Chemical-Structure.5581869.html (accessed 06:29, May 8, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.68 (Adapted Stein & Brown method) Melting Pt (deg C): 208.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-010 (Modified Grain method) Subcooled liquid VP: 4.72E-008 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): 37.05 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 159.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.943E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -16.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2653 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7994 (months ) Biowin4 (Primary Survey Model) : 3.1047 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0384 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5610 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): 6.29E-006 Pa (4.72E-008 mm Hg) Log Koa (Koawin est ): 18.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.477 Octanol/air (Koa) model: 8.24E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.0152 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.380 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.96 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.231 (BCF = 17.03) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 2.36E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.729E+014 hours (1.971E+013 days) Half-Life from Model Lake : 5.159E+015 hours (2.15E+014 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 3.63e-010 2.76 1000 Water 14.6 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 0.127 1.3e+004 0 Persistence Time: 2.38e+003 hr
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