Try beta.chemspider
Tetramethyl 2,2'-(2,5-cyclohexadiene-1,4-diylidene)dimalonate
O=C(OC)/C(C(=O)OC)=C/1\C=C/C(C=C\1)=C(/C(=O)OC)C(=O)OC
InChI=1S/C16H16O8/c1-21-13(17)11(14(18)22-2)9-5-7-10(8-6-9)12(15(19)23-3)16(20)24-4/h5-8H,1-4H3
NXYSIANNLFKSMA-UHFFFAOYSA-N
CSID:9408018, http://www.chemspider.com/Chemical-Structure.9408018.html (accessed 19:54, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.27 (Adapted Stein & Brown method) Melting Pt (deg C): 53.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-005 (Modified Grain method) Subcooled liquid VP: 2E-005 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): 272.6 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7534.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.769E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -10.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2842 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0168 (weeks ) Biowin4 (Primary Survey Model) : 4.2784 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1130 Biowin6 (MITI Non-Linear Model): 0.9423 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9111 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00267 Pa (2E-005 mm Hg) Log Koa (Koawin est ): 12.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00113 Octanol/air (Koa) model: 0.918 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.039 Mackay model : 0.0826 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.9902 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.210 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.620000 E-17 cm3/molecule-sec Half-Life = 0.707 Days (at 7E11 mol/cm3) Half-Life = 16.978 Hrs Fraction sorbed to airborne particulates (phi): 0.0608 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.173E+004 Log Koc: 4.069 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.277E-003 L/mol-sec Kb Half-Life at pH 8: 2.654 years Kb Half-Life at pH 7: 26.536 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.597 (BCF = 3.958) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 3.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.43E+009 hours (1.429E+008 days) Half-Life from Model Lake : 3.742E+010 hours (1.559E+009 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 6.62e-006 4.66 1000 Water 26.7 360 1000 Soil 73.2 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 673 hr
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