Try beta.chemspider
1,1'-[1,4-Phenylenebis(oxy)]bis(3,4-dimethylbenzene)
Cc1ccc(cc1C)Oc2ccc(cc2)Oc3ccc(c(c3)C)C
InChI=1S/C22H22O2/c1-15-5-7-21(13-17(15)3)23-19-9-11-20(12-10-19)24-22-8-6-16(2)18(4)14-22/h5-14H,1-4H3
KEJWUUVFQRDVLZ-UHFFFAOYSA-N
CSID:2357552, http://www.chemspider.com/Chemical-Structure.2357552.html (accessed 00:16, Jul 6, 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) = 8.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.30 (Adapted Stein & Brown method) Melting Pt (deg C): 157.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.72E-008 (Modified Grain method) Subcooled liquid VP: 2E-006 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): 0.0007891 log Kow used: 8.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0026606 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-006 atm-m3/mole Group Method: 1.94E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.630E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.29 (KowWin est) Log Kaw used: -3.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0785 Biowin2 (Non-Linear Model) : 0.9950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0799 (months ) Biowin4 (Primary Survey Model) : 3.2685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4033 Biowin6 (MITI Non-Linear Model): 0.1692 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2493 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): 0.000267 Pa (2E-006 mm Hg) Log Koa (Koawin est ): 12.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0113 Octanol/air (Koa) model: 0.306 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.289 Mackay model : 0.474 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.9571 E-12 cm3/molecule-sec Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.473 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.859E+005 Log Koc: 5.456 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 = 3.036 (BCF = 1087) log Kow used: 8.29 (estimated) Volatilization from Water: Henry LC: 1.94E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 55.67 hours (2.32 days) Half-Life from Model Lake : 757 hours (31.54 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0577 6.95 1000 Water 1.38 1.44e+003 1000 Soil 31 2.88e+003 1000 Sediment 67.6 1.3e+004 0 Persistence Time: 4.81e+003 hr
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