Try beta.chemspider
1-(4-Chlorobutyl)-7-methyl-2,3-diphenyl-1,4-dihydroquinoxaline
ClCCCCN4c1cc(ccc1N/C(c2ccccc2)=C4/c3ccccc3)C
InChI=1S/C25H25ClN2/c1-19-14-15-22-23(18-19)28(17-9-8-16-26)25(21-12-6-3-7-13-21)24(27-22)20-10-4-2-5-11-20/h2-7,10-15,18,27H,8-9,16-17H2,1H3
AUVRLRBJNRQEHR-UHFFFAOYSA-N
CSID:8938219, http://www.chemspider.com/Chemical-Structure.8938219.html (accessed 00:54, Jul 5, 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) = 7.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.91 (Adapted Stein & Brown method) Melting Pt (deg C): 220.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.32E-011 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 0.002191 log Kow used: 7.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010997 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.943E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.28 (KowWin est) Log Kaw used: -8.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3228 Biowin2 (Non-Linear Model) : 0.0131 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7459 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7308 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3404 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6033 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): 1.36E-006 Pa (1.02E-008 mm Hg) Log Koa (Koawin est ): 15.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21 Octanol/air (Koa) model: 778 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.4551 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.173 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.284E+006 Log Koc: 6.798 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 = 4.432 (BCF = 2.702e+004) log Kow used: 7.28 (estimated) Volatilization from Water: Henry LC: 1.47E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.855E+006 hours (3.273E+005 days) Half-Life from Model Lake : 8.569E+007 hours (3.57E+006 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.00272 0.745 1000 Water 0.769 4.32e+003 1000 Soil 42.2 8.64e+003 1000 Sediment 57 3.89e+004 0 Persistence Time: 1.11e+004 hr
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