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2-Amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CC1(CC2=C(C(C(=C(N2c3cccc(c3)[N+](=O)[O-])N)C#N)c4ccc(c(c4)OC)OC)C(=O)C1)C
InChI=1S/C26H26N4O5/c1-26(2)12-19-24(20(31)13-26)23(15-8-9-21(34-3)22(10-15)35-4)18(14-27)25(28)29(19)16-6-5-7-17(11-16)30(32)33/h5-11,23H,12-13,28H2,1-4H3
RXAMUFUTUDQZAW-UHFFFAOYSA-N
CSID:3127947, http://www.chemspider.com/Chemical-Structure.3127947.html (accessed 05:44, May 8, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.64 (Adapted Stein & Brown method) Melting Pt (deg C): 276.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-014 (Modified Grain method) Subcooled liquid VP: 7.59E-012 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): 2.243 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.88436 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.507E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6136 Biowin2 (Non-Linear Model) : 0.5475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2425 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6549 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2024 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9533 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): 1.01E-009 Pa (7.59E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.96E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.8957 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.931 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 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 : 2.622E+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 = 2.023 (BCF = 105.4) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 3.51E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.636E+011 hours (1.515E+010 days) Half-Life from Model Lake : 3.967E+012 hours (1.653E+011 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 0.0013 1.24 1000 Water 4.97 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.605 3.89e+004 0 Persistence Time: 7.09e+003 hr
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