Try beta.chemspider
Methyl [8-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetate
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)CN3CCc4ccccc4C3)CC(=O)OC
InChI=1S/C20H23N5O4/c1-22-18-17(19(27)23(2)20(22)28)25(12-16(26)29-3)15(21-18)11-24-9-8-13-6-4-5-7-14(13)10-24/h4-7H,8-12H2,1-3H3
POERGFONJBBQSG-UHFFFAOYSA-N
CSID:4153565, http://www.chemspider.com/Chemical-Structure.4153565.html (accessed 01:32, Jul 8, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.75 (Adapted Stein & Brown method) Melting Pt (deg C): 273.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-014 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 432.1 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.542E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -16.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5819 Biowin2 (Non-Linear Model) : 0.4499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1314 (months ) Biowin4 (Primary Survey Model) : 3.1468 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2752 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9178 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): 1.53E-009 Pa (1.15E-011 mm Hg) Log Koa (Koawin est ): 17.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+003 Octanol/air (Koa) model: 3.36E+004 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 = 139.7304 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.919 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 166.2 Log Koc: 2.221 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.081 (BCF = 1.205) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 1.83E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.378E+014 hours (2.658E+013 days) Half-Life from Model Lake : 6.958E+015 hours (2.899E+014 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 2.88e-006 1.84 1000 Water 43.1 1.44e+003 1000 Soil 56.8 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight