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Ethyl 6-amino-5,7,7-tricyano-8-(3,5-dimethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
CCOC(=O)N1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)c3cc(cc(c3)OC)OC
InChI=1S/C23H23N5O4/c1-4-32-22(29)28-6-5-17-18(10-24)21(27)23(12-25,13-26)20(19(17)11-28)14-7-15(30-2)9-16(8-14)31-3/h5,7-9,19-20H,4,6,11,27H2,1-3H3
GQVILTUHGBDNRJ-UHFFFAOYSA-N
CSID:2406791, http://www.chemspider.com/Chemical-Structure.2406791.html (accessed 04:22, Apr 26, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.81 (Adapted Stein & Brown method) Melting Pt (deg C): 267.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.89E-014 (Modified Grain method) Subcooled liquid VP: 2.68E-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): 27.51 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1560.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.221E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -21.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8301 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5686 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1959 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2090 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1807 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): 3.57E-009 Pa (2.68E-011 mm Hg) Log Koa (Koawin est ): 24.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 840 Octanol/air (Koa) model: 1.01E+012 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 = 244.1809 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.711125 E-17 cm3/molecule-sec Half-Life = 0.670 Days (at 7E11 mol/cm3) Half-Life = 16.074 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 : 2.537E+005 Log Koc: 5.404 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.978E-015 L/mol-sec Kb Half-Life at pH 8: 5.521E+012 years Kb Half-Life at pH 7: 5.521E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.627 (BCF = 42.36) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 6.2E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.966E+020 hours (8.192E+018 days) Half-Life from Model Lake : 2.145E+021 hours (8.937E+019 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 7.95e-013 0.987 1000 Water 6.72 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 0.199 3.89e+004 0 Persistence Time: 6.55e+003 hr
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