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2-Amino-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CC1(CC2=C(C(C(=C(N2c3[nH]ncn3)N)C#N)c4cc(ccc4OC)OC)C(=O)C1)C
InChI=1S/C22H24N6O3/c1-22(2)8-15-19(16(29)9-22)18(13-7-12(30-3)5-6-17(13)31-4)14(10-23)20(24)28(15)21-25-11-26-27-21/h5-7,11,18H,8-9,24H2,1-4H3,(H,25,26,27)
MKSUMMGQDQUKNL-UHFFFAOYSA-N
CSID:4270564, http://www.chemspider.com/Chemical-Structure.4270564.html (accessed 04:28, May 17, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.73 (Adapted Stein & Brown method) Melting Pt (deg C): 272.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-014 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 63.69 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9801.1 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]: 2.285E-016 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) : 0.9443 Biowin2 (Non-Linear Model) : 0.9697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5315 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8412 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1214 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4530 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): 1.84E-009 Pa (1.38E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E+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 = 137.4476 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.934 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 : 1.232E+004 Log Koc: 4.091 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 = 1.372 (BCF = 23.53) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 2.28E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.255E+012 hours (2.19E+011 days) Half-Life from Model Lake : 5.733E+013 hours (2.389E+012 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 7.01e-005 1.24 1000 Water 9.63 4.32e+003 1000 Soil 90.2 8.64e+003 1000 Sediment 0.129 3.89e+004 0 Persistence Time: 5.42e+003 hr
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