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6-Amino-2-methyl-8-(5-methyl-2-thienyl)-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile
Cc1ccc(s1)C2C3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C
InChI=1S/C18H17N5S/c1-11-3-4-15(24-11)16-14-8-23(2)6-5-12(14)13(7-19)17(22)18(16,9-20)10-21/h3-5,14,16H,6,8,22H2,1-2H3
SWANVEDSTWQXCM-UHFFFAOYSA-N
CSID:2408214, http://www.chemspider.com/Chemical-Structure.2408214.html (accessed 19:48, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.45 (Adapted Stein & Brown method) Melting Pt (deg C): 230.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-011 (Modified Grain method) Subcooled liquid VP: 3.06E-009 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): 367 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6849e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.297E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -17.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3828 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6186 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6330 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0519 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3934 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): 4.08E-007 Pa (3.06E-009 mm Hg) Log Koa (Koawin est ): 19.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.35 Octanol/air (Koa) model: 1.01E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.2598 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.942 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.219E+005 Log Koc: 5.508 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 = 1.156 (BCF = 14.31) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 1.53E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.008E+015 hours (2.92E+014 days) Half-Life from Model Lake : 7.646E+016 hours (3.186E+015 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 2.12e-010 1.69 1000 Water 13.8 4.32e+003 1000 Soil 86.1 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 4.36e+003 hr
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