Try beta.chemspider
- 2 of 2 defined stereocentres
1-{2-[(2R,4S)-4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl]-2-oxoethyl}-2,5-pyrrolidinedione
C[C@@H]1C[C@@H](c2ccccc2N1C(=O)CN3C(=O)CCC3=O)Nc4ccccc4
InChI=1S/C22H23N3O3/c1-15-13-18(23-16-7-3-2-4-8-16)17-9-5-6-10-19(17)25(15)22(28)14-24-20(26)11-12-21(24)27/h2-10,15,18,23H,11-14H2,1H3/t15-,18+/m1/s1
PPSOKGDNIXPHPB-QAPCUYQASA-N
CSID:901709, http://www.chemspider.com/Chemical-Structure.901709.html (accessed 05:48, Jun 1, 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) = 1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.39 (Adapted Stein & Brown method) Melting Pt (deg C): 266.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-014 (Modified Grain method) Subcooled liquid VP: 2.92E-011 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): 386.5 log Kow used: 1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.828 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.404E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.22 (KowWin est) Log Kaw used: -14.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6723 Biowin2 (Non-Linear Model) : 0.5578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1979 (months ) Biowin4 (Primary Survey Model) : 3.4051 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2562 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9914 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): 3.89E-009 Pa (2.92E-011 mm Hg) Log Koa (Koawin est ): 15.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 771 Octanol/air (Koa) model: 1.07E+003 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 = 112.5240 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.141 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.126E+005 Log Koc: 5.052 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 = 0.236 (BCF = 1.721) log Kow used: 1.22 (estimated) Volatilization from Water: Henry LC: 9.27E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.227E+013 hours (5.113E+011 days) Half-Life from Model Lake : 1.339E+014 hours (5.578E+012 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 5.24e-005 2.28 1000 Water 40.1 1.44e+003 1000 Soil 59.9 2.88e+003 1000 Sediment 0.0909 1.3e+004 0 Persistence Time: 1.36e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight