Try beta.chemspider
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
CC(C)(C(=O)OCCn1cnc2c1c(=O)n(c(=O)n2C)C)Oc3ccc(cc3)Cl
InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3
KYAKGJDISSNVPZ-UHFFFAOYSA-N
CSID:37521, http://www.chemspider.com/Chemical-Structure.37521.html (accessed 08:33, Aug 1, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.35 (Adapted Stein & Brown method) Melting Pt (deg C): 267.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-014 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 6.937 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.199E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -12.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4869 Biowin2 (Non-Linear Model) : 0.4065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9325 (months ) Biowin4 (Primary Survey Model) : 3.2278 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2144 Biowin6 (MITI Non-Linear Model): 0.0157 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2940 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): 3.25E-009 Pa (2.44E-011 mm Hg) Log Koa (Koawin est ): 15.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 922 Octanol/air (Koa) model: 1.18E+003 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 = 29.5000 E-12 cm3/molecule-sec Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.351 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 : 62.73 Log Koc: 1.798 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.568 (BCF = 36.96) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 4.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.657E+011 hours (1.107E+010 days) Half-Life from Model Lake : 2.899E+012 hours (1.208E+011 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 0.00156 8.7 1000 Water 11 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.245 1.3e+004 0 Persistence Time: 2.65e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight