Try beta.chemspider
2-[(2,4-Dichlorophenoxy)methyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile
CN(C)c1c(nc(o1)COc2ccc(cc2Cl)Cl)C#N
InChI=1S/C13H11Cl2N3O2/c1-18(2)13-10(6-16)17-12(20-13)7-19-11-4-3-8(14)5-9(11)15/h3-5H,7H2,1-2H3
QTDQQYRPXGJOST-UHFFFAOYSA-N
CSID:819013, http://www.chemspider.com/Chemical-Structure.819013.html (accessed 19:14, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.25 (Adapted Stein & Brown method) Melting Pt (deg C): 164.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-007 (Modified Grain method) Subcooled liquid VP: 9.17E-006 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): 5.086 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.086 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.722E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -9.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4677 Biowin2 (Non-Linear Model) : 0.3131 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7008 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7906 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0524 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3181 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): 0.00122 Pa (9.17E-006 mm Hg) Log Koa (Koawin est ): 13.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00245 Octanol/air (Koa) model: 7.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0814 Mackay model : 0.164 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.1602 E-12 cm3/molecule-sec Half-Life = 0.558 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.699 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1940 Log Koc: 3.288 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 = 2.047 (BCF = 111.4) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 2.83E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.655E+008 hours (1.523E+007 days) Half-Life from Model Lake : 3.988E+009 hours (1.661E+008 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 5.59e-006 13.4 1000 Water 4.66 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.616 3.89e+004 0 Persistence Time: 7.68e+003 hr
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