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Ethyl 6-amino-5,7,7-tricyano-8-[3-methoxy-4-(pentyloxy)phenyl]-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
CCCCCOc1ccc(cc1OC)C2C3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C(=O)OCC
InChI=1S/C27H31N5O4/c1-4-6-7-12-36-22-9-8-18(13-23(22)34-3)24-21-15-32(26(33)35-5-2)11-10-19(21)20(14-28)25(31)27(24,16-29)17-30/h8-10,13,21,24H,4-7,11-12,15,31H2,1-3H3
WYPVFVITXWTSNR-UHFFFAOYSA-N
CSID:3014117, http://www.chemspider.com/Chemical-Structure.3014117.html (accessed 07:54, Jul 9, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.23 (Adapted Stein & Brown method) Melting Pt (deg C): 288.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-015 (Modified Grain method) Subcooled liquid VP: 1.6E-012 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): 0.7041 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.53 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 : 1.93E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.720E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -21.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.9118 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7430 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3840 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2398 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0331 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): 2.13E-010 Pa (1.6E-012 mm Hg) Log Koa (Koawin est ): 25.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E+004 Octanol/air (Koa) model: 9.18E+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 = 101.2397 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.268 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 : 2.997E+006 Log Koc: 6.477 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 = 2.742 (BCF = 551.6) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.93E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.712E+019 hours (2.797E+018 days) Half-Life from Model Lake : 7.322E+020 hours (3.051E+019 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 3.62e-011 2.19 1000 Water 3.61 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 5.1 3.89e+004 0 Persistence Time: 8.55e+003 hr
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