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5-{[(2,5-Dimethoxyphenyl)amino]methylene}-2,2-dimethyl-1,3-dioxane-4,6-dione
CC1(OC(=O)C(=CNc2cc(ccc2OC)OC)C(=O)O1)C
InChI=1S/C15H17NO6/c1-15(2)21-13(17)10(14(18)22-15)8-16-11-7-9(19-3)5-6-12(11)20-4/h5-8,16H,1-4H3
DIYNLIYFYDWZMS-UHFFFAOYSA-N
CSID:573908, http://www.chemspider.com/Chemical-Structure.573908.html (accessed 03:22, Jul 2, 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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.13 (Adapted Stein & Brown method) Melting Pt (deg C): 185.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-009 (Modified Grain method) Subcooled liquid VP: 1.16E-007 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): 0.07275 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 734.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.345E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -11.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7957 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3372 (weeks-months) Biowin4 (Primary Survey Model) : 3.7547 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8182 Biowin6 (MITI Non-Linear Model): 0.6966 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2457 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): 1.55E-005 Pa (1.16E-007 mm Hg) Log Koa (Koawin est ): 17.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.194 Octanol/air (Koa) model: 2.09E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.875 Mackay model : 0.939 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.3809 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.616 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.18 Log Koc: 1.326 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 = 3.975 (BCF = 9432) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 3.37E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.046E+010 hours (1.269E+009 days) Half-Life from Model Lake : 3.322E+011 hours (1.384E+010 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 1.4e-006 1.22 1000 Water 3.06 900 1000 Soil 47.6 1.8e+003 1000 Sediment 49.3 8.1e+003 0 Persistence Time: 3.46e+003 hr
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