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6-Amino-2-benzyl-8-[4-(2-methyl-2-propanyl)phenyl]-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile
CC(C)(C)c1ccc(cc1)C2C3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)Cc4ccccc4
InChI=1S/C29H29N5/c1-28(2,3)22-11-9-21(10-12-22)26-25-17-34(16-20-7-5-4-6-8-20)14-13-23(25)24(15-30)27(33)29(26,18-31)19-32/h4-13,25-26H,14,16-17,33H2,1-3H3
LQIRSEGBCGJRHC-UHFFFAOYSA-N
CSID:3681549, http://www.chemspider.com/Chemical-Structure.3681549.html (accessed 02:35, Jul 6, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.10 (Adapted Stein & Brown method) Melting Pt (deg C): 277.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-014 (Modified Grain method) Subcooled liquid VP: 6.95E-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): 0.1253 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.93 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 : 5.33E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.311E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -17.662 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2189 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2555 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3911 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2530 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9721 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): 9.27E-010 Pa (6.95E-012 mm Hg) Log Koa (Koawin est ): 23.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.24E+003 Octanol/air (Koa) model: 5.15E+010 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 = 124.5030 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.031 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 : 1.102E+008 Log Koc: 8.042 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 = 3.658 (BCF = 4550) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 5.33E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.324E+016 hours (9.683E+014 days) Half-Life from Model Lake : 2.535E+017 hours (1.056E+016 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 1.57e-008 1.83 1000 Water 1.68 4.32e+003 1000 Soil 67.1 8.64e+003 1000 Sediment 31.2 3.89e+004 0 Persistence Time: 1.17e+004 hr
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