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N-[1,4-Dimethyl-7-(4-morpholinyl)-2,3-dioxo-1,2,3,4-tetrahydro-6-quinoxalinyl]-5,6,7,8-tetrahydro-2-naphthalenesulfonamide
Cn1c2cc(c(cc2n(c(=O)c1=O)C)N3CCOCC3)NS(=O)(=O)c4ccc5c(c4)CCCC5
InChI=1S/C24H28N4O5S/c1-26-21-14-19(25-34(31,32)18-8-7-16-5-3-4-6-17(16)13-18)20(28-9-11-33-12-10-28)15-22(21)27(2)24(30)23(26)29/h7-8,13-15,25H,3-6,9-12H2,1-2H3
HKFDPIBCGYGLOO-UHFFFAOYSA-N
CSID:20401167, http://www.chemspider.com/Chemical-Structure.20401167.html (accessed 13:55, May 11, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 706.48 (Adapted Stein & Brown method) Melting Pt (deg C): 309.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.32E-017 (Modified Grain method) Subcooled liquid VP: 1.12E-013 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): 8.672 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.802 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.382E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -14.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4939 Biowin2 (Non-Linear Model) : 0.0480 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6067 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1247 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5107 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2317 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): 1.49E-011 Pa (1.12E-013 mm Hg) Log Koa (Koawin est ): 17.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+005 Octanol/air (Koa) model: 3.34E+004 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 = 281.0579 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.400 Min 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 : 2694 Log Koc: 3.430 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 = 1.117 (BCF = 13.1) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 4.12E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.128E+013 hours (1.303E+012 days) Half-Life from Model Lake : 3.413E+014 hours (1.422E+013 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 0.00224 0.913 1000 Water 15.3 4.32e+003 1000 Soil 84.6 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 3.81e+003 hr
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