3-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)cyclopentyl bromoacetate
CCCN1C2=C(C(=O)N(C1=O)CCC)N=C(N2)C3CCC(C3)OC(=O)CBr
InChI=1S/C18H25BrN4O4/c1-3-7-22-16-14(17(25)23(8-4-2)18(22)26)20-15(21-16)11-5-6-12(9-11)27-13(24)10-19/h11-12H,3-10H2,1-2H3,(H,20,21)
DHSWQSKKSQHZGX-UHFFFAOYSA-N
CSID:8631370, http://www.chemspider.com/Chemical-Structure.8631370.html (accessed 15:41, Mar 29, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.81 (Adapted Stein & Brown method) Melting Pt (deg C): 283.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-015 (Modified Grain method) Subcooled liquid VP: 3.41E-012 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): 1.147 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.63003 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 : 2.16E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.405E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -13.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7201 Biowin2 (Non-Linear Model) : 0.0454 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3182 (weeks-months) Biowin4 (Primary Survey Model) : 3.4068 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1494 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9359 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): 4.55E-010 Pa (3.41E-012 mm Hg) Log Koa (Koawin est ): 16.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.6E+003 Octanol/air (Koa) model: 1.43E+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 = 55.6035 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.308 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 : 129.1 Log Koc: 2.111 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.300E+000 L/mol-sec Kb Half-Life at pH 8: 23.195 hours Kb Half-Life at pH 7: 9.665 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.157 (BCF = 143.4) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 2.16E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.694E+011 hours (2.373E+010 days) Half-Life from Model Lake : 6.212E+012 hours (2.588E+011 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.00797 4.62 1000 Water 11.6 900 1000 Soil 87 1.8e+003 1000 Sediment 1.38 8.1e+003 0 Persistence Time: 1.8e+003 hr
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