Try beta.chemspider
[2-(2-Methoxyphenyl)-1,3-propanediyl]bis(6-methyl-2-oxo-2H-pyran-3,4-diyl) diacetate
Cc1cc(c(c(=O)o1)CC(Cc2c(cc(oc2=O)C)OC(=O)C)c3ccccc3OC)OC(=O)C
InChI=1S/C26H26O9/c1-14-10-23(34-16(3)27)20(25(29)32-14)12-18(19-8-6-7-9-22(19)31-5)13-21-24(35-17(4)28)11-15(2)33-26(21)30/h6-11,18H,12-13H2,1-5H3
PDGRTRCNNMCHNV-UHFFFAOYSA-N
CSID:12238332, http://www.chemspider.com/Chemical-Structure.12238332.html (accessed 20:49, Apr 24, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.19 (Adapted Stein & Brown method) Melting Pt (deg C): 258.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.93E-014 (Modified Grain method) Subcooled liquid VP: 3.14E-011 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): 4.088 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.76662 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.387E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -9.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4011 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5608 (weeks-months) Biowin4 (Primary Survey Model) : 4.0760 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9833 Biowin6 (MITI Non-Linear Model): 0.8116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7455 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): 4.19E-009 Pa (3.14E-011 mm Hg) Log Koa (Koawin est ): 11.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 717 Octanol/air (Koa) model: 0.148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.922 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.7959 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.445000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.110 Min 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 : 1.512E+006 Log Koc: 6.180 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 = 1.424 (BCF = 26.53) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 2.33E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.52E+007 hours (2.3E+006 days) Half-Life from Model Lake : 6.021E+008 hours (2.509E+007 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 0.0139 0.295 1000 Water 20.7 900 1000 Soil 79 1.8e+003 1000 Sediment 0.282 8.1e+003 0 Persistence Time: 1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight