Try beta.chemspider
- Double-bond stereo
(4Z)-2-[(E)-2-(2,3-Dichlorophenyl)vinyl]-4-[(3-methyl-2-thienyl)methylene]-1,3-oxazol-5(4H)-one
Cc1ccsc1/C=C\2/C(=O)OC(=N2)/C=C/c3cccc(c3Cl)Cl
InChI=1S/C17H11Cl2NO2S/c1-10-7-8-23-14(10)9-13-17(21)22-15(20-13)6-5-11-3-2-4-12(18)16(11)19/h2-9H,1H3/b6-5+,13-9-
RENTWKVJTOKUTI-OCPSBLJHSA-N
CSID:5014035, http://www.chemspider.com/Chemical-Structure.5014035.html (accessed 03:19, May 15, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.04 (Adapted Stein & Brown method) Melting Pt (deg C): 210.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-010 (Modified Grain method) Subcooled liquid VP: 3.46E-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): 0.04546 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0084344 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.31E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.880E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -5.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4381 Biowin2 (Non-Linear Model) : 0.1768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0464 (months ) Biowin4 (Primary Survey Model) : 3.1520 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0857 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8661 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): 4.61E-006 Pa (3.46E-008 mm Hg) Log Koa (Koawin est ): 11.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.65 Octanol/air (Koa) model: 0.0668 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 0.842 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.5517 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 106.1517 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.302 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.209 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 3.150000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 8.731 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.533E+005 Log Koc: 5.186 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 = 3.851 (BCF = 7103) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 7.31E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.529E+004 hours (637 days) Half-Life from Model Lake : 1.669E+005 hours (6956 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 0.0232 2.01 1000 Water 3.28 1.44e+003 1000 Soil 39.8 2.88e+003 1000 Sediment 56.9 1.3e+004 0 Persistence Time: 3.72e+003 hr
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