Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
(1S,9R,12S)-10-Benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-12-carboxylate
[O-]C(=O)[C@@H]3C(=O)N([C@@]2(Oc1c(cccc1)[C@H]3C2)C)Cc4ccccc4
InChI=1S/C20H19NO4/c1-20-11-15(14-9-5-6-10-16(14)25-20)17(19(23)24)18(22)21(20)12-13-7-3-2-4-8-13/h2-10,15,17H,11-12H2,1H3,(H,23,24)/p-1/t15-,17+,20-/m1/s1
ACHKSQKUNCACKU-OXFYSEKESA-M
CSID:5680006, http://www.chemspider.com/Chemical-Structure.5680006.html (accessed 05:04, Apr 25, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.11 (Adapted Stein & Brown method) Melting Pt (deg C): 220.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.81E-011 (Modified Grain method) Subcooled liquid VP: 1.07E-008 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): 5.343 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6566 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 : 1.06E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.320E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -13.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0005 Biowin2 (Non-Linear Model) : 0.9885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4409 (weeks-months) Biowin4 (Primary Survey Model) : 3.8120 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3202 Biowin6 (MITI Non-Linear Model): 0.1066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5908 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): 1.43E-006 Pa (1.07E-008 mm Hg) Log Koa (Koawin est ): 17.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1 Octanol/air (Koa) model: 2.71E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.2171 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.968 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3522 Log Koc: 3.547 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: 3.68 (estimated) Volatilization from Water: Henry LC: 1.06E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.015E+012 hours (4.227E+010 days) Half-Life from Model Lake : 1.107E+013 hours (4.612E+011 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 9.43e-007 3.94 1000 Water 11.3 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.26 8.1e+003 0 Persistence Time: 1.86e+003 hr
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