Try beta.chemspider
- 6 of 6 defined stereocentres
(3aR,5S,5aR,8aS,8bR)-N-[(2R)-1-Anilino-1-oxo-2-propanyl]-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-carboxamide
C[C@H](C(=O)Nc1ccccc1)NC(=O)[C@@H]2[C@H]3[C@@H]([C@@H]4[C@H](O2)OC(O4)(C)C)OC(O3)(C)C
InChI=1S/C21H28N2O7/c1-11(17(24)23-12-9-7-6-8-10-12)22-18(25)15-13-14(28-20(2,3)27-13)16-19(26-15)30-21(4,5)29-16/h6-11,13-16,19H,1-5H3,(H,22,25)(H,23,24)/t11-,13-,14+,15+,16-,19-/m1/s1
IHWDPMIZQZMPPU-AXNGZUAQSA-N
CSID:1403805, http://www.chemspider.com/Chemical-Structure.1403805.html (accessed 14:24, Jun 29, 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) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.13 (Adapted Stein & Brown method) Melting Pt (deg C): 260.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-013 (Modified Grain method) Subcooled liquid VP: 6.11E-011 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): 141.9 log Kow used: 1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6831.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.277E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -17.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.321 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0089 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7160 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3013 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0882 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8798 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): 8.15E-009 Pa (6.11E-011 mm Hg) Log Koa (Koawin est ): 19.321 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 368 Octanol/air (Koa) model: 5.14E+006 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 = 102.0707 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.257 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 = 0.388 (BCF = 2.444) log Kow used: 1.41 (estimated) Volatilization from Water: Henry LC: 3E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.002E+016 hours (1.667E+015 days) Half-Life from Model Lake : 4.366E+017 hours (1.819E+016 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 5.41e-009 2.52 1000 Water 39.5 4.32e+003 1000 Soil 60.4 8.64e+003 1000 Sediment 0.0986 3.89e+004 0 Persistence Time: 1.97e+003 hr
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