N,N-Dimethyl-2-{[6-methyl-2-(4-morpholinyl)-5-nitro-4-pyrimidinyl]oxy}ethanamine
Cc1c(c(nc(n1)N2CCOCC2)OCCN(C)C)[N+](=O)[O-]
InChI=1S/C13H21N5O4/c1-10-11(18(19)20)12(22-9-4-16(2)3)15-13(14-10)17-5-7-21-8-6-17/h4-9H2,1-3H3
QFBCOKFMONDKOI-UHFFFAOYSA-N
CSID:2991138, http://www.chemspider.com/Chemical-Structure.2991138.html (accessed 03:37, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.64 (Adapted Stein & Brown method) Melting Pt (deg C): 174.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.79E-008 (Modified Grain method) Subcooled liquid VP: 3.09E-006 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): 4248 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26578 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.477E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -10.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2770 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6903 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7130 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1546 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5659 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): 0.000412 Pa (3.09E-006 mm Hg) Log Koa (Koawin est ): 11.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00728 Octanol/air (Koa) model: 0.0535 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.208 Mackay model : 0.368 Octanol/air (Koa) model: 0.81 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.0995 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.288 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.81 Log Koc: 1.297 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 = 0.213 (BCF = 1.633) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 1.74E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.937E+008 hours (2.474E+007 days) Half-Life from Model Lake : 6.477E+009 hours (2.699E+008 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 1.78e-005 1.06 1000 Water 44.2 4.32e+003 1000 Soil 55.7 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 1.79e+003 hr
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