Try beta.chemspider
Methyl [4-(7-allyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-piperazinyl]acetate
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N3CCN(CC3)CC(=O)OC)CC=C
InChI=1S/C16H22N6O4/c1-4-5-22-12-13(19(2)16(25)18-14(12)24)17-15(22)21-8-6-20(7-9-21)10-11(23)26-3/h4H,1,5-10H2,2-3H3,(H,18,24,25)
PXBLGNXOKXLSIT-UHFFFAOYSA-N
CSID:11080810, http://www.chemspider.com/Chemical-Structure.11080810.html (accessed 01:55, Apr 27, 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) = -2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.79 (Adapted Stein & Brown method) Melting Pt (deg C): 260.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-013 (Modified Grain method) Subcooled liquid VP: 6.24E-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): 1.52e+004 log Kow used: -2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.11E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.176E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.08 (KowWin est) Log Kaw used: -16.680 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.600 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5439 Biowin2 (Non-Linear Model) : 0.4303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2837 (weeks-months) Biowin4 (Primary Survey Model) : 3.2659 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0901 Biowin6 (MITI Non-Linear Model): 0.0121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8747 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): 8.32E-009 Pa (6.24E-011 mm Hg) Log Koa (Koawin est ): 14.600 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 361 Octanol/air (Koa) model: 97.7 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 = 238.5062 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.538 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec Half-Life = 0.833 Days (at 7E11 mol/cm3) Half-Life = 20.003 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 : 387.3 Log Koc: 2.588 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.079E-001 L/mol-sec Kb Half-Life at pH 8: 13.197 days Kb Half-Life at pH 7: 131.972 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.08 (estimated) Volatilization from Water: Henry LC: 5.11E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.181E+015 hours (9.088E+013 days) Half-Life from Model Lake : 2.379E+016 hours (9.914E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.83e-007 1.02 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight