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2-Amino-4-(3,4-dimethoxyphenyl)-1-(dimethylamino)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CN(C)N1C2=C(C(C(=C1N)C#N)c3ccc(c(c3)OC)OC)C(=O)CC(C2)c4ccccc4
InChI=1S/C26H28N4O3/c1-29(2)30-20-12-18(16-8-6-5-7-9-16)13-21(31)25(20)24(19(15-27)26(30)28)17-10-11-22(32-3)23(14-17)33-4/h5-11,14,18,24H,12-13,28H2,1-4H3
HUUDARBXWKFUFH-UHFFFAOYSA-N
CSID:2812155, http://www.chemspider.com/Chemical-Structure.2812155.html (accessed 12:37, May 3, 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.36 (Adapted Stein & Brown method) Melting Pt (deg C): 259.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-013 (Modified Grain method) Subcooled liquid VP: 7.66E-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): 182.7 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6238.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.787E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -16.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5048 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8925 (months ) Biowin4 (Primary Survey Model) : 3.1843 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0901 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2888 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): 1.02E-008 Pa (7.66E-011 mm Hg) Log Koa (Koawin est ): 18.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 294 Octanol/air (Koa) model: 5.07E+005 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 = 284.9380 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.027 Min 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 : 1.595E+005 Log Koc: 5.203 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 = 0.823 (BCF = 6.65) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 1.13E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.092E+015 hours (4.552E+013 days) Half-Life from Model Lake : 1.192E+016 hours (4.966E+014 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 1.69e-007 0.724 1000 Water 23.6 1.44e+003 1000 Soil 76.3 2.88e+003 1000 Sediment 0.091 1.3e+004 0 Persistence Time: 1.88e+003 hr
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