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2-({6-Amino-2-[(2-furylmethyl)amino]-5-nitro-4-pyrimidinyl}amino)ethanol
c1cc(oc1)CNc2nc(c(c(n2)NCCO)[N+](=O)[O-])N
InChI=1S/C11H14N6O4/c12-9-8(17(19)20)10(13-3-4-18)16-11(15-9)14-6-7-2-1-5-21-7/h1-2,5,18H,3-4,6H2,(H4,12,13,14,15,16)
NBPSUBDMNIPSPU-UHFFFAOYSA-N
CSID:2523562, http://www.chemspider.com/Chemical-Structure.2523562.html (accessed 18:02, May 21, 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) = -0.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.28 (Adapted Stein & Brown method) Melting Pt (deg C): 203.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.91E-012 (Modified Grain method) Subcooled liquid VP: 6.94E-010 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): 1.657e+004 log Kow used: -0.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9865.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.082E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.11 (KowWin est) Log Kaw used: -15.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2401 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1344 (months ) Biowin4 (Primary Survey Model) : 3.1191 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5951 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3203 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): 9.25E-008 Pa (6.94E-010 mm Hg) Log Koa (Koawin est ): 15.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.4 Octanol/air (Koa) model: 286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.5311 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.36 Log Koc: 1.859 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: -0.11 (estimated) Volatilization from Water: Henry LC: 1.63E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.162E+013 hours (2.567E+012 days) Half-Life from Model Lake : 6.722E+014 hours (2.801E+013 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 3.24e-007 1.15 1000 Water 48.9 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 0.0958 1.3e+004 0 Persistence Time: 1.18e+003 hr
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