Try beta.chemspider
- Double-bond stereo
(4E)-2-(3,4-Dimethoxyphenyl)-4-(3,4,5-trimethoxybenzylidene)-1,3-oxazol-5(4H)-one
COc1ccc(cc1OC)C2=N/C(=C/c3cc(c(c(c3)OC)OC)OC)/C(=O)O2
InChI=1S/C21H21NO7/c1-24-15-7-6-13(11-16(15)25-2)20-22-14(21(23)29-20)8-12-9-17(26-3)19(28-5)18(10-12)27-4/h6-11H,1-5H3/b14-8+
MBIYHDLNZGZIAG-RIYZIHGNSA-N
CSID:1694287, http://www.chemspider.com/Chemical-Structure.1694287.html (accessed 05:43, Jul 6, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.82 (Adapted Stein & Brown method) Melting Pt (deg C): 227.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-011 (Modified Grain method) Subcooled liquid VP: 4.02E-009 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): 17.08 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.184E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -11.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3911 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1662 (months ) Biowin4 (Primary Survey Model) : 3.8861 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8931 Biowin6 (MITI Non-Linear Model): 0.6860 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9495 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): 5.36E-007 Pa (4.02E-009 mm Hg) Log Koa (Koawin est ): 13.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.6 Octanol/air (Koa) model: 11.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.3970 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.102E+005 Log Koc: 5.492 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 = 1.335 (BCF = 21.64) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 2.21E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.295E+009 hours (2.206E+008 days) Half-Life from Model Lake : 5.776E+010 hours (2.407E+009 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.000402 1.06 1000 Water 13.2 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 0.149 1.3e+004 0 Persistence Time: 2.45e+003 hr
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