Try beta.chemspider
7-Methoxy-2,2,4-trimethyl-1-(4-nitrobenzyl)-1,2-dihydroquinoline
CC1=CC(N(c2c1ccc(c2)OC)Cc3ccc(cc3)[N+](=O)[O-])(C)C
InChI=1S/C20H22N2O3/c1-14-12-20(2,3)21(19-11-17(25-4)9-10-18(14)19)13-15-5-7-16(8-6-15)22(23)24/h5-12H,13H2,1-4H3
HGNURZFKFDKSOL-UHFFFAOYSA-N
CSID:546740, http://www.chemspider.com/Chemical-Structure.546740.html (accessed 15:42, Apr 27, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.80 (Adapted Stein & Brown method) Melting Pt (deg C): 183.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-008 (Modified Grain method) Subcooled liquid VP: 9.85E-007 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): 12.87 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.202 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.577E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -6.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4552 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8061 (months ) Biowin4 (Primary Survey Model) : 2.7999 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4944 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0458 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): 0.000131 Pa (9.85E-007 mm Hg) Log Koa (Koawin est ): 10.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0228 Octanol/air (Koa) model: 0.0195 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.452 Mackay model : 0.646 Octanol/air (Koa) model: 0.61 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 360.0648 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.388 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.315001 E-17 cm3/molecule-sec Half-Life = 0.123 Days (at 7E11 mol/cm3) Half-Life = 2.953 Hrs Fraction sorbed to airborne particulates (phi): 0.549 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.626E+004 Log Koc: 4.419 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 = 2.339 (BCF = 218.1) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 2.74E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.931E+005 hours (1.638E+004 days) Half-Life from Model Lake : 4.288E+006 hours (1.787E+005 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.0101 0.574 1000 Water 11.6 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 3.09 1.3e+004 0 Persistence Time: 1.99e+003 hr
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