Try beta.chemspider
methyl 2-[[6-[(5-chloro-2,4-dimethoxy-phenyl)amino]-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate
CN(c1ccccc1C(=O)OC)c2c(c(ncn2)Nc3cc(c(cc3OC)OC)Cl)[N+](=O)[O-]
InChI=1S/C21H20ClN5O6/c1-26(15-8-6-5-7-12(15)21(28)33-4)20-18(27(29)30)19(23-11-24-20)25-14-9-13(22)16(31-2)10-17(14)32-3/h5-11H,1-4H3,(H,23,24,25)
YCESDKUBPWGNMC-UHFFFAOYSA-N
CSID:12065337, http://www.chemspider.com/Chemical-Structure.12065337.html (accessed 00:33, May 10, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.31 (Adapted Stein & Brown method) Melting Pt (deg C): 250.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.96E-013 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 2.49 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3076 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.993E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -14.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0335 Biowin2 (Non-Linear Model) : 0.0219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4100 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8771 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3282 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5913 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): 3.01E-008 Pa (2.26E-010 mm Hg) Log Koa (Koawin est ): 17.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 99.6 Octanol/air (Koa) model: 9.84E+004 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 = 163.7239 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.784 Hrs 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 : 8701 Log Koc: 3.940 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.667 (BCF = 46.5) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 7.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.778E+013 hours (7.407E+011 days) Half-Life from Model Lake : 1.939E+014 hours (8.08E+012 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 9.71e-007 1.57 1000 Water 6.42 4.32e+003 1000 Soil 93.4 8.64e+003 1000 Sediment 0.216 3.89e+004 0 Persistence Time: 6.69e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight