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2-Amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CC1(CC2=C(C(C(=C(N2c3ccc(cc3)[N+](=O)[O-])N)C#N)c4ccsc4)C(=O)C1)C
InChI=1S/C22H20N4O3S/c1-22(2)9-17-20(18(27)10-22)19(13-7-8-30-12-13)16(11-23)21(24)25(17)14-3-5-15(6-4-14)26(28)29/h3-8,12,19H,9-10,24H2,1-2H3
YPKLYJGGYCZUSI-UHFFFAOYSA-N
CSID:3754865, http://www.chemspider.com/Chemical-Structure.3754865.html (accessed 13:37, Aug 1, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.06 (Adapted Stein & Brown method) Melting Pt (deg C): 257.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-013 (Modified Grain method) Subcooled liquid VP: 9.35E-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): 3.483 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8378 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.305E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -12.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3755 Biowin2 (Non-Linear Model) : 0.0282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4782 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5786 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4329 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1502 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): 1.25E-008 Pa (9.35E-011 mm Hg) Log Koa (Koawin est ): 16.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 241 Octanol/air (Koa) model: 8E+003 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 = 115.1824 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.114 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 : 2.748E+004 Log Koc: 4.439 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 = 2.158 (BCF = 143.8) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 3.85E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.118E+011 hours (1.299E+010 days) Half-Life from Model Lake : 3.402E+012 hours (1.417E+011 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.000111 1.39 1000 Water 4.43 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.865 3.89e+004 0 Persistence Time: 7.8e+003 hr
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