Try beta.chemspider
Bis(2-methyl-2-propanyl) 2,2'-[(4-oxo-2-phenyl-4H-chromene-5,7-diyl)bis(oxy)]diacetate
CC(C)(C)OC(=O)COc1cc2c(c(=O)cc(o2)c3ccccc3)c(c1)OCC(=O)OC(C)(C)C
InChI=1S/C27H30O8/c1-26(2,3)34-23(29)15-31-18-12-21(32-16-24(30)35-27(4,5)6)25-19(28)14-20(33-22(25)13-18)17-10-8-7-9-11-17/h7-14H,15-16H2,1-6H3
IRTDEDTUPFTRPS-UHFFFAOYSA-N
CSID:1697070, http://www.chemspider.com/Chemical-Structure.1697070.html (accessed 05:35, Jun 1, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.59 (Adapted Stein & Brown method) Melting Pt (deg C): 227.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-011 (Modified Grain method) Subcooled liquid VP: 3.41E-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): 0.01953 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0068886 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.412E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -11.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0290 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8142 (months ) Biowin4 (Primary Survey Model) : 3.5166 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9677 Biowin6 (MITI Non-Linear Model): 0.7175 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2953 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): 4.55E-007 Pa (3.41E-009 mm Hg) Log Koa (Koawin est ): 16.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.6 Octanol/air (Koa) model: 9.2E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.9511 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.384E+004 Log Koc: 4.141 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.209E+000 L/mol-sec Kb Half-Life at pH 8: 2.500 days Kb Half-Life at pH 7: 25.001 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.676 (BCF = 474.4) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 1.97E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.528E+009 hours (2.72E+008 days) Half-Life from Model Lake : 7.122E+010 hours (2.967E+009 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.000243 0.771 1000 Water 4.16 1.44e+003 1000 Soil 61.5 2.88e+003 1000 Sediment 34.3 1.3e+004 0 Persistence Time: 4.22e+003 hr
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