Try beta.chemspider
- 5 of 6 defined stereocentres
(3R,4R,5R)-5-{3-Oxo-3-[(3aS,8aR)-2-oxo-8,8a-dihydro-2H-indeno[1,2-d][1,3]oxazol-3(3aH)-yl]propyl}tetrahydrofuran-2,3,4-triyl triacetate
O=C(OC1O[C@@H]([C@@H](OC(=O)C)[C@H]1OC(=O)C)CCC(=O)N3C(=O)O[C@@H]4Cc2ccccc2[C@H]34)C
InChI=1S/C23H25NO10/c1-11(25)30-20-16(33-22(32-13(3)27)21(20)31-12(2)26)8-9-18(28)24-19-15-7-5-4-6-14(15)10-17(19)34-23(24)29/h4-7,16-17,19-22H,8-10H2,1-3H3/t16-,17-,19+,20-,21-,22?/m1/s1
YEWQWGJHTYKIQF-UZKADXNDSA-N
CSID:8966035, http://www.chemspider.com/Chemical-Structure.8966035.html (accessed 23:30, Jul 5, 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) = 0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.47 (Adapted Stein & Brown method) Melting Pt (deg C): 258.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-013 (Modified Grain method) Subcooled liquid VP: 8.59E-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): 214.3 log Kow used: 0.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.347 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.123E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.80 (KowWin est) Log Kaw used: -17.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7510 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4856 (weeks-months) Biowin4 (Primary Survey Model) : 3.7704 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4600 Biowin6 (MITI Non-Linear Model): 0.0439 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6345 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): 1.15E-008 Pa (8.59E-011 mm Hg) Log Koa (Koawin est ): 17.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 262 Octanol/air (Koa) model: 1.79E+005 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 = 56.8864 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.256 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 : 2337 Log Koc: 3.369 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: 0.80 (estimated) Volatilization from Water: Henry LC: 2.11E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.05E+015 hours (2.521E+014 days) Half-Life from Model Lake : 6.601E+016 hours (2.75E+015 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 5.12e-008 4.51 1000 Water 42.6 900 1000 Soil 57.4 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.03e+003 hr
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