N-(1-{(E)-[(Cyanoamino)(5-quinolinylamino)methylene]amino}-2,2-dimethylpropyl)-2-(3,4-dimethoxyphenyl)acetamide
CC(C)(C)C(NC(=O)CC1=CC(=C(C=C1)OC)OC)N/C(=N/C#N)/NC2=CC=CC3=C2C=CC=N3
InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)
PUHSRMSFDASMAE-UHFFFAOYSA-N
CSID:9526903, http://www.chemspider.com/Chemical-Structure.9526903.html (accessed 14:26, Mar 29, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.94 (Adapted Stein & Brown method) Melting Pt (deg C): 296.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.39E-016 (Modified Grain method) Subcooled liquid VP: 5.73E-013 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): 1.834 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 971.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.835E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -18.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6326 Biowin2 (Non-Linear Model) : 0.5998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5581 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1924 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3030 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5322 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): 7.64E-011 Pa (5.73E-013 mm Hg) Log Koa (Koawin est ): 22.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E+004 Octanol/air (Koa) model: 3.17E+009 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 = 264.3660 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.130 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 2.158E+006 Log Koc: 6.334 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 = 1.783 (BCF = 60.71) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 3.22E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.961E+017 hours (1.65E+016 days) Half-Life from Model Lake : 4.321E+018 hours (1.8E+017 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 2.13e-008 0.971 1000 Water 5.65 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 0.291 3.89e+004 0 Persistence Time: 7.09e+003 hr
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