Try beta.chemspider
Ethyl 4-amino-2-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CCOC(=O)c1c(oc2c1c(nc(n2)Cn3c(c(c(n3)C)[N+](=O)[O-])C)N)C
InChI=1S/C16H18N6O5/c1-5-26-16(23)11-9(4)27-15-12(11)14(17)18-10(19-15)6-21-8(3)13(22(24)25)7(2)20-21/h5-6H2,1-4H3,(H2,17,18,19)
AKAZQANAWAKMAJ-UHFFFAOYSA-N
CSID:3977900, http://www.chemspider.com/Chemical-Structure.3977900.html (accessed 00:41, Apr 27, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.04 (Adapted Stein & Brown method) Melting Pt (deg C): 228.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-011 (Modified Grain method) Subcooled liquid VP: 3.74E-009 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): 9.144 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5408.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.314E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -15.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3687 Biowin2 (Non-Linear Model) : 0.2866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9830 (months ) Biowin4 (Primary Survey Model) : 3.1142 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2846 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6602 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): 4.99E-007 Pa (3.74E-009 mm Hg) Log Koa (Koawin est ): 18.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.02 Octanol/air (Koa) model: 5.35E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.0037 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3361 Log Koc: 3.526 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.367 (BCF = 23.3) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 5.38E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.106E+014 hours (8.773E+012 days) Half-Life from Model Lake : 2.297E+015 hours (9.571E+013 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 1.05e-008 1.07 1000 Water 12.8 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 0.157 1.3e+004 0 Persistence Time: 2.5e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight