Bis(2-methyl-2-propanyl) 1H-purin-6-ylimidodicarbonate
CC(C)(C)OC(=O)N(C1=NC=NC2=C1NC=N2)C(=O)OC(C)(C)C
InChI=1S/C15H21N5O4/c1-14(2,3)23-12(21)20(13(22)24-15(4,5)6)11-9-10(17-7-16-9)18-8-19-11/h7-8H,1-6H3,(H,16,17,18,19)
WNOSWAQZBWMIGM-UHFFFAOYSA-N
CSID:8672408, http://www.chemspider.com/Chemical-Structure.8672408.html (accessed 22:57, Jun 3, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.23 (Adapted Stein & Brown method) Melting Pt (deg C): 202.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-010 (Modified Grain method) Subcooled liquid VP: 6.86E-008 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): 66.01 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 310.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.47E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.030E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -10.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2200 Biowin2 (Non-Linear Model) : 0.0055 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0338 (months ) Biowin4 (Primary Survey Model) : 3.0570 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1314 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5007 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): 9.15E-006 Pa (6.86E-008 mm Hg) Log Koa (Koawin est ): 12.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.328 Octanol/air (Koa) model: 2.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.0037 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 302.5 Log Koc: 2.481 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.093E-020 L/mol-sec Kb Half-Life at pH 8: 2.714E+017 years Kb Half-Life at pH 7: 2.714E+018 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.158 (BCF = 14.38) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 7.47E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.435E+009 hours (5.981E+007 days) Half-Life from Model Lake : 1.566E+010 hours (6.524E+008 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 8.14e-005 1.28 1000 Water 15.8 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 0.115 1.3e+004 0 Persistence Time: 2.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight