Try beta.chemspider
- Double-bond stereo
2-[(1E)-3-(2,5-Dimethoxyphenyl)-3-oxo-1-propen-1-yl]phenyl 2-thiophenecarboxylate
COc1ccc(c(c1)C(=O)/C=C/c2ccccc2OC(=O)c3cccs3)OC
InChI=1S/C22H18O5S/c1-25-16-10-12-20(26-2)17(14-16)18(23)11-9-15-6-3-4-7-19(15)27-22(24)21-8-5-13-28-21/h3-14H,1-2H3/b11-9+
HXOZBXTXMSOTJZ-PKNBQFBNSA-N
CSID:4721569, http://www.chemspider.com/Chemical-Structure.4721569.html (accessed 15:23, May 21, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.65 (Adapted Stein & Brown method) Melting Pt (deg C): 215.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-010 (Modified Grain method) Subcooled liquid VP: 1.86E-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): 0.3266 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49854 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.749E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -10.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0046 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3290 (weeks-months) Biowin4 (Primary Survey Model) : 3.6396 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4860 Biowin6 (MITI Non-Linear Model): 0.1626 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2884 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): 2.48E-006 Pa (1.86E-008 mm Hg) Log Koa (Koawin est ): 15.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21 Octanol/air (Koa) model: 280 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.9339 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 51.5939 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.623 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.488 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.05E+004 Log Koc: 4.021 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.080E-001 L/mol-sec Kb Half-Life at pH 8: 19.660 days Kb Half-Life at pH 7: 196.599 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.072 (BCF = 118.1) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 1.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.107E+009 hours (4.614E+007 days) Half-Life from Model Lake : 1.208E+010 hours (5.034E+008 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.000475 4.37 1000 Water 9.45 900 1000 Soil 79.7 1.8e+003 1000 Sediment 10.9 8.1e+003 0 Persistence Time: 2.06e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight