Try beta.chemspider
- 3 of 3 defined stereocentres
Methyl (3aS,3bS,11bS)-2,6-dioxo-2,3,3a,3b,4,5,6,11b-octahydro-1H-dipyrrolo[1,2-a:3',2'-c]quinoline-10-carboxylate
O=C(OC)c1ccc4c(c1)[C@H]2NC(=O)C[C@@H]2[C@H]3N4C(=O)CC3
InChI=1S/C16H16N2O4/c1-22-16(21)8-2-3-11-9(6-8)15-10(7-13(19)17-15)12-4-5-14(20)18(11)12/h2-3,6,10,12,15H,4-5,7H2,1H3,(H,17,19)/t10-,12+,15-/m1/s1
ACEVIYQFFWIFCB-IFUGULHKSA-N
CSID:9783872, http://www.chemspider.com/Chemical-Structure.9783872.html (accessed 00:16, 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) = -0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.41 (Adapted Stein & Brown method) Melting Pt (deg C): 217.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-010 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 784.1 log Kow used: -0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32612 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.199E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.14 (KowWin est) Log Kaw used: -11.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1991 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5673 (weeks-months) Biowin4 (Primary Survey Model) : 4.0543 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5151 Biowin6 (MITI Non-Linear Model): 0.3030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7417 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): 1.88E-006 Pa (1.41E-008 mm Hg) Log Koa (Koawin est ): 11.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6 Octanol/air (Koa) model: 0.0605 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 0.829 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.7771 E-12 cm3/molecule-sec Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.588 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 200 Log Koc: 2.301 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.095E-002 L/mol-sec Kb Half-Life at pH 8: 88.203 days Kb Half-Life at pH 7: 2.415 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.14 (estimated) Volatilization from Water: Henry LC: 7.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.413E+010 hours (5.888E+008 days) Half-Life from Model Lake : 1.542E+011 hours (6.423E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.14e-005 7.18 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 979 hr
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