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N~2~-[3-(Dimethylamino)propyl]-N~4~-(4-methylphenyl)-5-nitro-2,4,6-pyrimidinetriamine
Cc1ccc(cc1)Nc2c(c(nc(n2)NCCCN(C)C)N)[N+](=O)[O-]
InChI=1S/C16H23N7O2/c1-11-5-7-12(8-6-11)19-15-13(23(24)25)14(17)20-16(21-15)18-9-4-10-22(2)3/h5-8H,4,9-10H2,1-3H3,(H4,17,18,19,20,21)
QZBHEQSGRWOOPD-UHFFFAOYSA-N
CSID:3471427, http://www.chemspider.com/Chemical-Structure.3471427.html (accessed 07:41, May 22, 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) = -1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.25 (Adapted Stein & Brown method) Melting Pt (deg C): 288.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-018 (Modified Grain method) Subcooled liquid VP: 1.43E-015 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): 5.642e+005 log Kow used: -1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7151.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.365E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.09 (KowWin est) Log Kaw used: -25.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2692 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6991 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6663 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6622 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3446 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): 1.91E-013 Pa (1.43E-015 mm Hg) Log Koa (Koawin est ): 24.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E+007 Octanol/air (Koa) model: 8.38E+011 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 = 291.4467 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.424 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 4.925E+004 Log Koc: 4.692 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: -1.09 (estimated) Volatilization from Water: Henry LC: 5.83E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.869E+024 hours (7.788E+022 days) Half-Life from Model Lake : 2.039E+025 hours (8.496E+023 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 6.89e-012 0.881 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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