1,1,3,3-Tetramethyl-6-(2-methyl-2-propanyl)-8-nitro-1,5,6,7-tetrahydroimidazo[1,5-c]pyrimidin-2(3H)-ol
CC1(C2=C(CN(CN2C(N1O)(C)C)C(C)(C)C)[N+](=O)[O-])C
InChI=1S/C14H26N4O3/c1-12(2,3)15-8-10(17(19)20)11-13(4,5)18(21)14(6,7)16(11)9-15/h21H,8-9H2,1-7H3
MGPUGUBKQJEFMO-UHFFFAOYSA-N
CSID:761153, http://www.chemspider.com/Chemical-Structure.761153.html (accessed 08:38, Apr 19, 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) = 0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.53 (Adapted Stein & Brown method) Melting Pt (deg C): 180.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.64E-010 (Modified Grain method) Subcooled liquid VP: 2.32E-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): 4.589e+004 log Kow used: 0.06 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.55E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.825E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.06 (KowWin est) Log Kaw used: -9.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3568 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3938 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3809 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1000 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1133 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): 3.09E-006 Pa (2.32E-008 mm Hg) Log Koa (Koawin est ): 9.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.97 Octanol/air (Koa) model: 0.00194 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 0.134 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.9688 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.729 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.113750 E-17 cm3/molecule-sec Half-Life = 10.075 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8863 Log Koc: 3.948 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.06 (estimated) Volatilization from Water: Henry LC: 3.55E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.849E+008 hours (1.187E+007 days) Half-Life from Model Lake : 3.108E+009 hours (1.295E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00147 1.45 1000 Water 53.2 4.32e+003 1000 Soil 46.7 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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