Try beta.chemspider
2-(2-Chlorophenyl)-5-[(3-methoxypropyl)amino]-1,3-oxazole-4-carbonitrile
COCCCNc1c(nc(o1)c2ccccc2Cl)C#N
InChI=1S/C14H14ClN3O2/c1-19-8-4-7-17-14-12(9-16)18-13(20-14)10-5-2-3-6-11(10)15/h2-3,5-6,17H,4,7-8H2,1H3
LRIRSUOVEOCOQR-UHFFFAOYSA-N
CSID:1636430, http://www.chemspider.com/Chemical-Structure.1636430.html (accessed 22:00, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.66 (Adapted Stein & Brown method) Melting Pt (deg C): 170.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-007 (Modified Grain method) Subcooled liquid VP: 3.45E-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): 47.81 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 233.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.752E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -11.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1521 Biowin2 (Non-Linear Model) : 0.0210 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1219 (months ) Biowin4 (Primary Survey Model) : 3.0782 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0526 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4846 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): 0.00046 Pa (3.45E-006 mm Hg) Log Koa (Koawin est ): 14.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00652 Octanol/air (Koa) model: 36.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.191 Mackay model : 0.343 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.5058 E-12 cm3/molecule-sec Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.949 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.267 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 839.2 Log Koc: 2.924 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 = 1.277 (BCF = 18.92) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 6.19E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.616E+010 hours (6.731E+008 days) Half-Life from Model Lake : 1.762E+011 hours (7.343E+009 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 4.54e-007 7.9 1000 Water 13.9 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.136 1.3e+004 0 Persistence Time: 2.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight