Try beta.chemspider
6-Amino-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile
CCCOc1ccc(cc1OCC)C2C3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C
InChI=1S/C24H27N5O2/c1-4-10-31-20-7-6-16(11-21(20)30-5-2)22-19-13-29(3)9-8-17(19)18(12-25)23(28)24(22,14-26)15-27/h6-8,11,19,22H,4-5,9-10,13,28H2,1-3H3
FSIVLYANLFPKSC-UHFFFAOYSA-N
CSID:2647121, http://www.chemspider.com/Chemical-Structure.2647121.html (accessed 01:07, May 2, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.24 (Adapted Stein & Brown method) Melting Pt (deg C): 260.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-013 (Modified Grain method) Subcooled liquid VP: 6.45E-011 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): 26.36 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1526.6 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 : 2.09E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.585E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -19.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5529 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3958 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7373 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3140 Biowin6 (MITI Non-Linear Model): 0.0103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8422 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): 8.6E-009 Pa (6.45E-011 mm Hg) Log Koa (Koawin est ): 22.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 349 Octanol/air (Koa) model: 4.15E+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 = 166.9332 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.769 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 : 1.19E+006 Log Koc: 6.075 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 = 1.734 (BCF = 54.17) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 2.09E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.724E+017 hours (2.385E+016 days) Half-Life from Model Lake : 6.244E+018 hours (2.602E+017 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 1.01e-010 1.4 1000 Water 5.95 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.255 3.89e+004 0 Persistence Time: 6.92e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight