Try beta.chemspider
6-Amino-2-ethyl-8-[4-(2-methyl-2-propanyl)phenyl]-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile
CCN1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)c3ccc(cc3)C(C)(C)C
InChI=1S/C24H27N5/c1-5-29-11-10-18-19(12-25)22(28)24(14-26,15-27)21(20(18)13-29)16-6-8-17(9-7-16)23(2,3)4/h6-10,20-21H,5,11,13,28H2,1-4H3
KPSQNEAHAHLMMD-UHFFFAOYSA-N
CSID:2406796, http://www.chemspider.com/Chemical-Structure.2406796.html (accessed 06:19, Jul 15, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.55 (Adapted Stein & Brown method) Melting Pt (deg C): 243.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-012 (Modified Grain method) Subcooled liquid VP: 5.45E-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): 3.343 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1357.3 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 : 8.76E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.536E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -16.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1204 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3706 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4758 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0039 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7594 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): 7.27E-008 Pa (5.45E-010 mm Hg) Log Koa (Koawin est ): 20.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.3 Octanol/air (Koa) model: 1.89E+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 = 119.8252 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.071 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 : 5.055E+006 Log Koc: 6.704 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 = 2.721 (BCF = 526.2) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 8.76E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.312E+015 hours (5.468E+013 days) Half-Life from Model Lake : 1.432E+016 hours (5.965E+014 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 3.73e-009 1.89 1000 Water 3.64 4.32e+003 1000 Soil 91.6 8.64e+003 1000 Sediment 4.78 3.89e+004 0 Persistence Time: 8.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight