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6-Amino-8-(2,4-dimethoxyphenyl)-2-isopropyl-2,3,8,8a-tetrahydro-5,5,7(1H)-isoquinolinetricarbonitrile
CC(C)N1CC=C2C(C1)C(C(=C(C2(C#N)C#N)N)C#N)c3ccc(cc3OC)OC
InChI=1S/C23H25N5O2/c1-14(2)28-8-7-19-18(11-28)21(16-6-5-15(29-3)9-20(16)30-4)17(10-24)22(27)23(19,12-25)13-26/h5-7,9,14,18,21H,8,11,27H2,1-4H3
BOHRYMURFFJDQZ-UHFFFAOYSA-N
CSID:4247748, http://www.chemspider.com/Chemical-Structure.4247748.html (accessed 17:36, May 16, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.65 (Adapted Stein & Brown method) Melting Pt (deg C): 251.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-013 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 35.4 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8514.4 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 : 1.93E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.006E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -19.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5596 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4268 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7576 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1572 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1656 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): 2.63E-008 Pa (1.97E-010 mm Hg) Log Koa (Koawin est ): 22.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 114 Octanol/air (Koa) model: 4.01E+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 = 359.4572 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.424 Min 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 : 5.782E+005 Log Koc: 5.762 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 = 1.697 (BCF = 49.77) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 1.93E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.094E+017 hours (2.539E+016 days) Half-Life from Model Lake : 6.648E+018 hours (2.77E+017 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 2.98e-011 0.598 1000 Water 6.2 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 0.232 3.89e+004 0 Persistence Time: 6.8e+003 hr
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