Try beta.chemspider
- 8 of 9 defined stereocentres
2,6-Bis[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]hexanoic acid
C1[C@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCC(C(=O)O)N4C(=O)[C@@H]5[C@H]6C[C@H]([C@@H]5C4=O)C=C6
InChI=1S/C24H26N2O6/c27-20-16-11-4-5-12(9-11)17(16)21(28)25(20)8-2-1-3-15(24(31)32)26-22(29)18-13-6-7-14(10-13)19(18)23(26)30/h4-7,11-19H,1-3,8-10H2,(H,31,32)/t11-,12-,13-,14-,15?,16-,17+,18-,19+/m1/s1
QVQQYVHBVKGSMN-DJUXBOQHSA-N
CSID:17476364, http://www.chemspider.com/Chemical-Structure.17476364.html (accessed 06:02, Jun 13, 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): 745.39 (Adapted Stein & Brown method) Melting Pt (deg C): 327.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-018 (Modified Grain method) Subcooled liquid VP: 1E-014 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): 87.38 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.122 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.07E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.529E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -18.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.135 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6115 Biowin2 (Non-Linear Model) : 0.0708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5948 (weeks-months) Biowin4 (Primary Survey Model) : 3.6007 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1004 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7424 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): 1.33E-012 Pa (1E-014 mm Hg) Log Koa (Koawin est ): 20.135 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E+006 Octanol/air (Koa) model: 3.35E+007 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 = 187.4471 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.685 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec Half-Life = 0.029 Days (at 7E11 mol/cm3) Half-Life = 41.256 Min 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 : 1.51E+005 Log Koc: 5.179 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: 6.07E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.02E+017 hours (8.416E+015 days) Half-Life from Model Lake : 2.203E+018 hours (9.181E+016 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 1.66e-005 0.458 1000 Water 32.3 900 1000 Soil 67.6 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.2e+003 hr
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