Try beta.chemspider
6-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-1,4-dimethyl-7-nitro-1,4-dihydro-2,3-quinoxalinedione
Cc1cccc(c1C)N2CCN(CC2)c3cc4c(cc3[N+](=O)[O-])n(c(=O)c(=O)n4C)C
InChI=1S/C22H25N5O4/c1-14-6-5-7-16(15(14)2)25-8-10-26(11-9-25)19-12-17-18(13-20(19)27(30)31)24(4)22(29)21(28)23(17)3/h5-7,12-13H,8-11H2,1-4H3
CBXNCWGLQSHPFK-UHFFFAOYSA-N
CSID:2261211, http://www.chemspider.com/Chemical-Structure.2261211.html (accessed 08:30, Apr 29, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.48 (Adapted Stein & Brown method) Melting Pt (deg C): 272.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-014 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 3.821 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30343 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.908E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -12.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3600 Biowin2 (Non-Linear Model) : 0.0316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3260 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8262 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4480 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.5233 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-009 Pa (1.41E-011 mm Hg) Log Koa (Koawin est ): 15.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+003 Octanol/air (Koa) model: 337 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 = 244.1233 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 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 : 7698 Log Koc: 3.886 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 = 1.435 (BCF = 27.22) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 1.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.147E+011 hours (4.781E+009 days) Half-Life from Model Lake : 1.252E+012 hours (5.216E+010 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 0.0025 1.05 1000 Water 9.29 4.32e+003 1000 Soil 90.6 8.64e+003 1000 Sediment 0.15 3.89e+004 0 Persistence Time: 5.07e+003 hr
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