Try beta.chemspider
- Double-bond stereo
(4Z)-2-(4-Chlorophenyl)-4-(3-pyridinylmethylene)-1,3-oxazol-5(4H)-one
c1cc(cnc1)/C=C\2/C(=O)OC(=N2)c3ccc(cc3)Cl
InChI=1S/C15H9ClN2O2/c16-12-5-3-11(4-6-12)14-18-13(15(19)20-14)8-10-2-1-7-17-9-10/h1-9H/b13-8-
HUHGJLNVHFJWTE-JYRVWZFOSA-N
CSID:711809, http://www.chemspider.com/Chemical-Structure.711809.html (accessed 01:42, Jul 4, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.68 (Adapted Stein & Brown method) Melting Pt (deg C): 176.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-008 (Modified Grain method) Subcooled liquid VP: 9.37E-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): 46.15 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.607 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.037E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -7.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4492 Biowin2 (Non-Linear Model) : 0.3525 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2895 (weeks-months) Biowin4 (Primary Survey Model) : 3.4819 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2535 Biowin6 (MITI Non-Linear Model): 0.0504 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4098 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): 0.000125 Pa (9.37E-007 mm Hg) Log Koa (Koawin est ): 10.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.024 Octanol/air (Koa) model: 0.0177 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.464 Mackay model : 0.658 Octanol/air (Koa) model: 0.586 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.2424 E-12 cm3/molecule-sec Half-Life = 0.528 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.341 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.041E+004 Log Koc: 4.483 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 = 1.566 (BCF = 36.84) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 2.96E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.337E+006 hours (1.391E+005 days) Half-Life from Model Lake : 3.641E+007 hours (1.517E+006 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 0.00478 6.44 1000 Water 13.2 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.263 8.1e+003 0 Persistence Time: 1.75e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight