Try beta.chemspider
- 5 of 5 defined stereocentres
4-Methyl-3-({[(3aR,5S,5aR,8aS,8bR)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]carbonyl}amino)benzoic acid
O=C(O)c1cc(c(cc1)C)NC(=O)[C@H]3O[C@@H]4OC(O[C@@H]4[C@H]2OC(O[C@H]23)(C)C)(C)C
InChI=1S/C20H25NO8/c1-9-6-7-10(17(23)24)8-11(9)21-16(22)14-12-13(27-19(2,3)26-12)15-18(25-14)29-20(4,5)28-15/h6-8,12-15,18H,1-5H3,(H,21,22)(H,23,24)/t12-,13+,14+,15-,18-/m1/s1
GUFRKYXKZARZPK-SUKQMUEJSA-N
CSID:5430440, http://www.chemspider.com/Chemical-Structure.5430440.html (accessed 05:16, May 18, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.11 (Adapted Stein & Brown method) Melting Pt (deg C): 246.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-012 (Modified Grain method) Subcooled liquid VP: 3.69E-010 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): 25.08 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 127.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.099E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -20.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1094 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7900 (months ) Biowin4 (Primary Survey Model) : 3.0490 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2762 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2000 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): 4.92E-008 Pa (3.69E-010 mm Hg) Log Koa (Koawin est ): 23.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 61 Octanol/air (Koa) model: 3.1E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.4667 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.556 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 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 = 0.500 (BCF = 3.162) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 4.76E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.483E+019 hours (1.034E+018 days) Half-Life from Model Lake : 2.708E+020 hours (1.129E+019 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 1.14e-012 3.11 1000 Water 16.1 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 0.113 1.3e+004 0 Persistence Time: 2.27e+003 hr
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