Try beta.chemspider
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine
Cc1cc(nc(n1)n2cc(cn2)[N+](=O)[O-])NCc3ccc4c(c3)OCO4
InChI=1S/C16H14N6O4/c1-10-4-15(17-6-11-2-3-13-14(5-11)26-9-25-13)20-16(19-10)21-8-12(7-18-21)22(23)24/h2-5,7-8H,6,9H2,1H3,(H,17,19,20)
JDIWSLQYHVLZSF-UHFFFAOYSA-N
CSID:5902341, http://www.chemspider.com/Chemical-Structure.5902341.html (accessed 11:31, 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) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.84 (Adapted Stein & Brown method) Melting Pt (deg C): 220.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.99E-011 (Modified Grain method) Subcooled liquid VP: 1.09E-008 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): 681.9 log Kow used: 0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 336.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.147E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -19.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3586 Biowin2 (Non-Linear Model) : 0.2035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9205 (months ) Biowin4 (Primary Survey Model) : 3.2055 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2420 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3715 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): 1.45E-006 Pa (1.09E-008 mm Hg) Log Koa (Koawin est ): 19.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06 Octanol/air (Koa) model: 1.11E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.5442 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 366.1 Log Koc: 2.564 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: 0.63 (estimated) Volatilization from Water: Henry LC: 2.3E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.792E+017 hours (1.997E+016 days) Half-Life from Model Lake : 5.227E+018 hours (2.178E+017 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.06e-012 3.27 1000 Water 46.6 1.44e+003 1000 Soil 53.3 2.88e+003 1000 Sediment 0.0944 1.3e+004 0 Persistence Time: 1.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight