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N,N-bis(2-methoxyethyl)-N'-methyl-5-nitro-pyrimidine-4,6-diamine
CNc1c(c(ncn1)N(CCOC)CCOC)[N+](=O)[O-]
InChI=1S/C11H19N5O4/c1-12-10-9(16(17)18)11(14-8-13-10)15(4-6-19-2)5-7-20-3/h8H,4-7H2,1-3H3,(H,12,13,14)
KJCWVNMABRXZJB-UHFFFAOYSA-N
CSID:12041350, http://www.chemspider.com/Chemical-Structure.12041350.html (accessed 11:17, May 13, 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) = -0.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.35 (Adapted Stein & Brown method) Melting Pt (deg C): 161.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-007 (Modified Grain method) Subcooled liquid VP: 1.35E-005 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): 3.314e+004 log Kow used: -0.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.86e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.004E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.41 (KowWin est) Log Kaw used: -12.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8271 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9920 (months ) Biowin4 (Primary Survey Model) : 2.9119 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3567 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4753 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): 0.0018 Pa (1.35E-005 mm Hg) Log Koa (Koawin est ): 11.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00167 Octanol/air (Koa) model: 0.143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0568 Mackay model : 0.118 Octanol/air (Koa) model: 0.919 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.7970 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.650 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -0.41 (estimated) Volatilization from Water: Henry LC: 1.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.03E+010 hours (2.513E+009 days) Half-Life from Model Lake : 6.578E+011 hours (2.741E+010 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 2.05e-007 3.3 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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