Try beta.chemspider
- Charge
- 4 of 4 defined stereocentres
3-[(1S,2S,6R,7S)-2-Methyl-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]benzoate
[O-]C(=O)c1cc(ccc1)N3C(=O)[C@]4([C@@H]2\C=C/[C@H](C2)[C@H]4C3=O)C
InChI=1S/C17H15NO4/c1-17-11-6-5-9(7-11)13(17)14(19)18(16(17)22)12-4-2-3-10(8-12)15(20)21/h2-6,8-9,11,13H,7H2,1H3,(H,20,21)/p-1/t9-,11-,13+,17+/m1/s1
LNCSDWDMZZWUBD-CWPVMISGSA-M
CSID:5693864, http://www.chemspider.com/Chemical-Structure.5693864.html (accessed 19:05, Jun 27, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.21 (Adapted Stein & Brown method) Melting Pt (deg C): 226.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-011 (Modified Grain method) Subcooled liquid VP: 4.97E-009 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): 627.3 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.151E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -9.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5989 Biowin2 (Non-Linear Model) : 0.3743 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4179 (weeks-months) Biowin4 (Primary Survey Model) : 3.2731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3749 Biowin6 (MITI Non-Linear Model): 0.0569 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1574 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): 6.63E-007 Pa (4.97E-009 mm Hg) Log Koa (Koawin est ): 11.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.53 Octanol/air (Koa) model: 0.0828 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.869 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.8990 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.785 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 105.9 Log Koc: 2.025 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: 1.53 (estimated) Volatilization from Water: Henry LC: 2.46E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.104E+008 hours (1.71E+007 days) Half-Life from Model Lake : 4.477E+009 hours (1.865E+008 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.00667 0.993 1000 Water 33.1 900 1000 Soil 66.8 1.8e+003 1000 Sediment 0.085 8.1e+003 0 Persistence Time: 1.12e+003 hr
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