Try beta.chemspider
- Double-bond stereo
2,2'-{(2-Oxo-1,3-cyclopentanediylidene)bis[(E)methylylidene(2-methoxy-4,1-phenylene)oxy]}diacetic acid
COc1c(ccc(c1)/C=C\2/C(=O)/C(=C/c3cc(c(cc3)OCC(=O)O)OC)/CC2)OCC(=O)O
InChI=1S/C25H24O9/c1-31-21-11-15(3-7-19(21)33-13-23(26)27)9-17-5-6-18(25(17)30)10-16-4-8-20(22(12-16)32-2)34-14-24(28)29/h3-4,7-12H,5-6,13-14H2,1-2H3,(H,26,27)(H,28,29)/b17-9+,18-10+
JVSVCADPZHFSFV-BEQMOXJMSA-N
CSID:12523383, http://www.chemspider.com/Chemical-Structure.12523383.html (accessed 18:16, Apr 29, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.67 (Adapted Stein & Brown method) Melting Pt (deg C): 284.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-015 (Modified Grain method) Subcooled liquid VP: 2.69E-012 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): 36.23 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12326 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.057E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -19.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.600 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2044 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6382 (weeks-months) Biowin4 (Primary Survey Model) : 4.2293 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7802 Biowin6 (MITI Non-Linear Model): 0.3879 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4630 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): 3.59E-010 Pa (2.69E-012 mm Hg) Log Koa (Koawin est ): 21.600 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E+003 Octanol/air (Koa) model: 9.77E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.5218 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.183 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.007 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.011E+005 Log Koc: 5.005 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 = 0.500 (BCF = 3.162) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 1.02E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.242E+018 hours (5.177E+016 days) Half-Life from Model Lake : 1.355E+019 hours (5.647E+017 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 6.19e-009 0.707 1000 Water 19.4 900 1000 Soil 80.5 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 1.53e+003 hr
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