Try beta.chemspider
1,7-Dimethyl-9-nitro-1,7-diphenyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline
CC1(CCN2CCC(c3c2c1cc(c3)[N+](=O)[O-])(C)c4ccccc4)c5ccccc5
InChI=1S/C26H26N2O2/c1-25(19-9-5-3-6-10-19)13-15-27-16-14-26(2,20-11-7-4-8-12-20)23-18-21(28(29)30)17-22(25)24(23)27/h3-12,17-18H,13-16H2,1-2H3
ARFDAFPFUOXGEM-UHFFFAOYSA-N
CSID:2883734, http://www.chemspider.com/Chemical-Structure.2883734.html (accessed 07:40, Apr 26, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.43 (Adapted Stein & Brown method) Melting Pt (deg C): 288.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-018 (Modified Grain method) Subcooled liquid VP: 1.41E-015 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): 1.397 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025913 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.246E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -16.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2404 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6813 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6862 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2610 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6491 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-013 Pa (1.41E-015 mm Hg) Log Koa (Koawin est ): 21.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+007 Octanol/air (Koa) model: 2.31E+009 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 = 199.5153 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.643 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs 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 : 4.2E+007 Log Koc: 7.623 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 = 3.224 (BCF = 1674) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 3.28E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.568E+015 hours (1.487E+014 days) Half-Life from Model Lake : 3.892E+016 hours (1.622E+015 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 0.000573 1.23 1000 Water 2.81 4.32e+003 1000 Soil 80.2 8.64e+003 1000 Sediment 17 3.89e+004 0 Persistence Time: 9.38e+003 hr
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