Try beta.chemspider
- 3 of 3 defined stereocentres
(5R,6S,8R)-6-Isopropyl-3-methyl-8-phenyl-7,9-dioxa-1-azaspiro[4.5]dec-3-en-2-one
CC1=C[C@]2(CO[C@H](O[C@H]2C(C)C)C3=CC=CC=C3)NC1=O
InChI=1S/C17H21NO3/c1-11(2)14-17(9-12(3)15(19)18-17)10-20-16(21-14)13-7-5-4-6-8-13/h4-9,11,14,16H,10H2,1-3H3,(H,18,19)/t14-,16+,17+/m0/s1
MHSFJJVNAXSTRJ-USXIJHARSA-N
CSID:9725769, http://www.chemspider.com/Chemical-Structure.9725769.html (accessed 00:22, Jul 6, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.05 (Adapted Stein & Brown method) Melting Pt (deg C): 184.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-008 (Modified Grain method) Subcooled liquid VP: 8.67E-007 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): 57.27 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 996.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.02E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.235E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -10.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0703 Biowin2 (Non-Linear Model) : 0.0057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3025 (weeks-months) Biowin4 (Primary Survey Model) : 3.4705 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0747 Biowin6 (MITI Non-Linear Model): 0.0232 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3651 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): 0.000116 Pa (8.67E-007 mm Hg) Log Koa (Koawin est ): 13.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.026 Octanol/air (Koa) model: 4.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.484 Mackay model : 0.675 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.4096 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.702 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 305.7 Log Koc: 2.485 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 = 1.468 (BCF = 29.38) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 8.02E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.238E+009 hours (5.156E+007 days) Half-Life from Model Lake : 1.35E+010 hours (5.625E+008 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 1.43e-005 2.98 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.211 8.1e+003 0 Persistence Time: 1.74e+003 hr
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