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Ethyl 2-(1,3-benzoxazol-2-ylamino)-4-(chloromethyl)-5-pyrimidinecarboxylate
CCOC(=O)c1cnc(nc1CCl)Nc2nc3ccccc3o2
InChI=1S/C15H13ClN4O3/c1-2-22-13(21)9-8-17-14(18-11(9)7-16)20-15-19-10-5-3-4-6-12(10)23-15/h3-6,8H,2,7H2,1H3,(H,17,18,19,20)
NWQCBGBLNZFWJF-UHFFFAOYSA-N
CSID:817261, http://www.chemspider.com/Chemical-Structure.817261.html (accessed 22:19, Apr 28, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.06 (Adapted Stein & Brown method) Melting Pt (deg C): 195.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-009 (Modified Grain method) Subcooled liquid VP: 2.33E-007 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): 3.26 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.494 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.56E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.050E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -10.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.416 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4182 Biowin2 (Non-Linear Model) : 0.1984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2959 (weeks-months) Biowin4 (Primary Survey Model) : 3.3876 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0554 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1774 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): 3.11E-005 Pa (2.33E-007 mm Hg) Log Koa (Koawin est ): 14.416 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0966 Octanol/air (Koa) model: 64 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.777 Mackay model : 0.885 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.0719 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3400 Log Koc: 3.531 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 = 2.350 (BCF = 223.7) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 8.56E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.248E+009 hours (5.199E+007 days) Half-Life from Model Lake : 1.361E+010 hours (5.671E+008 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 3.68e-005 1.27 1000 Water 11 900 1000 Soil 86.6 1.8e+003 1000 Sediment 2.36 8.1e+003 0 Persistence Time: 1.88e+003 hr
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