Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,4S)-N-(3-Methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
C[C@]12CC[C@](C1(C)C)(OC2=O)C(=O)Nc3cccc(c3)OC
InChI=1S/C17H21NO4/c1-15(2)16(3)8-9-17(15,22-14(16)20)13(19)18-11-6-5-7-12(10-11)21-4/h5-7,10H,8-9H2,1-4H3,(H,18,19)/t16-,17+/m1/s1
VNWBDVTYPWIZNC-SJORKVTESA-N
CSID:816620, http://www.chemspider.com/Chemical-Structure.816620.html (accessed 08:04, Jun 17, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.61 (Adapted Stein & Brown method) Melting Pt (deg C): 200.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-009 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 406.7 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.226 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.55E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.639E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -9.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.282 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5676 Biowin2 (Non-Linear Model) : 0.9276 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9203 (months ) Biowin4 (Primary Survey Model) : 3.4613 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7521 Biowin6 (MITI Non-Linear Model): 0.6572 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3247 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): 1.6E-005 Pa (1.2E-007 mm Hg) Log Koa (Koawin est ): 11.282 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.188 Octanol/air (Koa) model: 0.047 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.871 Mackay model : 0.938 Octanol/air (Koa) model: 0.79 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.0400 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.904 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 348.1 Log Koc: 2.542 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 = 0.617 (BCF = 4.136) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 6.55E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.557E+008 hours (6.487E+006 days) Half-Life from Model Lake : 1.698E+009 hours (7.077E+007 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.000587 1.81 1000 Water 29.9 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.63e+003 hr
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