Try beta.chemspider
{1,4-Butanediylbis[oxy(2-hydroxy-4,1-phenylene)]}bis(phenylmethanone)
c1ccc(cc1)C(=O)c2ccc(cc2O)OCCCCOc3ccc(c(c3)O)C(=O)c4ccccc4
InChI=1S/C30H26O6/c31-27-19-23(13-15-25(27)29(33)21-9-3-1-4-10-21)35-17-7-8-18-36-24-14-16-26(28(32)20-24)30(34)22-11-5-2-6-12-22/h1-6,9-16,19-20,31-32H,7-8,17-18H2
XTXAZHSPVHPNSL-UHFFFAOYSA-N
CSID:11646035, http://www.chemspider.com/Chemical-Structure.11646035.html (accessed 12:59, May 4, 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) = 7.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.68 (Adapted Stein & Brown method) Melting Pt (deg C): 281.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-017 (Modified Grain method) Subcooled liquid VP: 2.12E-014 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): 0.0009529 log Kow used: 7.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17449 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.19E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.059E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.69 (KowWin est) Log Kaw used: -12.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2831 Biowin2 (Non-Linear Model) : 0.9943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1284 (months ) Biowin4 (Primary Survey Model) : 3.3505 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3601 Biowin6 (MITI Non-Linear Model): 0.0776 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4168 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): 2.83E-012 Pa (2.12E-014 mm Hg) Log Koa (Koawin est ): 20.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+006 Octanol/air (Koa) model: 4.09E+007 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 = 222.3373 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.445E+006 Log Koc: 6.160 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 = 3.024 (BCF = 1057) log Kow used: 7.69 (estimated) Volatilization from Water: Henry LC: 7.19E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.789E+011 hours (7.453E+009 days) Half-Life from Model Lake : 1.951E+012 hours (8.131E+010 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0109 1.15 1000 Water 1.42 1.44e+003 1000 Soil 30.7 2.88e+003 1000 Sediment 67.9 1.3e+004 0 Persistence Time: 4.73e+003 hr
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