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4-[4-(Allyloxy)-3-methoxyphenyl]-2-amino-1-anilino-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CC1(CC2=C(C(C(=C(N2Nc3ccccc3)N)C#N)c4ccc(c(c4)OC)OCC=C)C(=O)C1)C
InChI=1S/C28H30N4O3/c1-5-13-35-23-12-11-18(14-24(23)34-4)25-20(17-29)27(30)32(31-19-9-7-6-8-10-19)21-15-28(2,3)16-22(33)26(21)25/h5-12,14,25,31H,1,13,15-16,30H2,2-4H3
QTWLTIDRJGUISM-UHFFFAOYSA-N
CSID:3317249, http://www.chemspider.com/Chemical-Structure.3317249.html (accessed 14:51, Jun 16, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.00 (Adapted Stein & Brown method) Melting Pt (deg C): 271.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-014 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 4.71 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.931E-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) : 1.2538 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6976 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0618 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2154 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6567 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): 2.05E-009 Pa (1.54E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+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 = 210.6366 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.650625 E-17 cm3/molecule-sec Half-Life = 0.132 Days (at 7E11 mol/cm3) Half-Life = 3.179 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 : 1.397E+005 Log Koc: 5.145 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 = 2.107 (BCF = 127.8) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 3.93E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.231E+011 hours (1.346E+010 days) Half-Life from Model Lake : 3.525E+012 hours (1.469E+011 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.000702 0.881 1000 Water 4.72 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.758 3.89e+004 0 Persistence Time: 7.33e+003 hr
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