Try beta.chemspider
- 2 of 2 defined stereocentres
(3S)-3-[(2R)-2-Butanyl]-4-methyl-2,3-dihydro-1H-pyrrolo[3,4-b]quinoline-1,9(4H)-dione
O=C/2c1c(cccc1)N(\C3=C\2C(=O)N[C@H]3[C@H](C)CC)C
InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20)/t9-,13+/m1/s1
FLHQAMWKNPOTDV-RNCFNFMXSA-N
CSID:8531225, http://www.chemspider.com/Chemical-Structure.8531225.html (accessed 01:39, Jul 4, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.92 (Adapted Stein & Brown method) Melting Pt (deg C): 191.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.12E-009 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 40.57 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1718 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.242E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6306 Biowin2 (Non-Linear Model) : 0.3069 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2703 (weeks-months) Biowin4 (Primary Survey Model) : 3.3529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1127 Biowin6 (MITI Non-Linear Model): 0.0251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9194 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): 5.24E-005 Pa (3.93E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0573 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.674 Mackay model : 0.821 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.8484 E-12 cm3/molecule-sec Half-Life = 0.290 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.483 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 314 Log Koc: 2.497 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 = 0.851 (BCF = 7.093) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 6.24E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.542E+007 hours (6.425E+005 days) Half-Life from Model Lake : 1.682E+008 hours (7.009E+006 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 0.00182 5.41 1000 Water 12.5 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.365 8.1e+003 0 Persistence Time: 1.79e+003 hr
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