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6-Amino-2-isopropyl-8-(4-isopropylphenyl)-2,3,8,8a-tetrahydro-5,5,7(1H)-isoquinolinetricarbonitrile
CC(C)c1ccc(cc1)C2C3CN(CC=C3C(C(=C2C#N)N)(C#N)C#N)C(C)C
InChI=1S/C24H27N5/c1-15(2)17-5-7-18(8-6-17)22-19(11-25)23(28)24(13-26,14-27)21-9-10-29(16(3)4)12-20(21)22/h5-9,15-16,20,22H,10,12,28H2,1-4H3
APQRTCMDMWQSJX-UHFFFAOYSA-N
CSID:2408146, http://www.chemspider.com/Chemical-Structure.2408146.html (accessed 11:00, Jul 7, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.15 (Adapted Stein & Brown method) Melting Pt (deg C): 242.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-012 (Modified Grain method) Subcooled liquid VP: 6.29E-010 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): 3.588 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1548.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.916E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -16.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3590 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5079 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5607 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1813 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6984 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): 8.39E-008 Pa (6.29E-010 mm Hg) Log Koa (Koawin est ): 20.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.8 Octanol/air (Koa) model: 1.43E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.6393 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.775 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.521E+006 Log Koc: 6.742 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 = 2.693 (BCF = 493.7) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 1.08E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.064E+015 hours (4.435E+013 days) Half-Life from Model Lake : 1.161E+016 hours (4.838E+014 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 3.98e-009 1.09 1000 Water 3.67 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 4.48 3.89e+004 0 Persistence Time: 8.48e+003 hr
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