- Double-bond stereo
4-[(1E,3E,5Z)-5-(5-Oxo-3-propyl-1,2-oxazol-4(5H)-ylidene)-1,3-pentadien-1-yl]-3-propyl-1,2-oxazol-5(2H)-one
CCCc1c(c(=O)o[nH]1)/C=C/C=C/C=C\2/C(=NOC2=O)CCC
InChI=1S/C17H20N2O4/c1-3-8-14-12(16(20)22-18-14)10-6-5-7-11-13-15(9-4-2)19-23-17(13)21/h5-7,10-11,18H,3-4,8-9H2,1-2H3/b7-5+,10-6+,13-11-
SBJHIADVIBJMQL-PQWGHOHWSA-N
CSID:4589023, http://www.chemspider.com/Chemical-Structure.4589023.html (accessed 18:04, Mar 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.46 (Adapted Stein & Brown method) Melting Pt (deg C): 217.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-010 (Modified Grain method) Subcooled liquid VP: 1.49E-008 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): 109.9 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 107.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.000E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -6.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5969 Biowin2 (Non-Linear Model) : 0.1849 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5001 (weeks-months) Biowin4 (Primary Survey Model) : 3.3913 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0004 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4133 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): 1.99E-006 Pa (1.49E-008 mm Hg) Log Koa (Koawin est ): 8.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51 Octanol/air (Koa) model: 0.000194 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 0.0153 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.1291 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.750 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.075000 E-17 cm3/molecule-sec Half-Life = 0.189 Days (at 7E11 mol/cm3) Half-Life = 4.527 Hrs Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.09E+004 Log Koc: 4.038 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 = 1.060 (BCF = 11.49) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 6.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.727E+005 hours (7196 days) Half-Life from Model Lake : 1.884E+006 hours (7.851E+004 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 0.0544 1.13 1000 Water 25 900 1000 Soil 74.8 1.8e+003 1000 Sediment 0.144 8.1e+003 0 Persistence Time: 933 hr
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