Try beta.chemspider
1,1'-[1,4-Butanediylbis(oxy)]bis(2,4,6-trimethylbenzene)
Cc1cc(c(c(c1)C)OCCCCOc2c(cc(cc2C)C)C)C
InChI=1S/C22H30O2/c1-15-11-17(3)21(18(4)12-15)23-9-7-8-10-24-22-19(5)13-16(2)14-20(22)6/h11-14H,7-10H2,1-6H3
WOFJZDWQLUVKHY-UHFFFAOYSA-N
CSID:1669821, http://www.chemspider.com/Chemical-Structure.1669821.html (accessed 08:22, Jun 17, 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) = 8.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.77 (Adapted Stein & Brown method) Melting Pt (deg C): 153.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-007 (Modified Grain method) Subcooled liquid VP: 4.54E-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): 0.001095 log Kow used: 8.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00026317 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-006 atm-m3/mole Group Method: 2.45E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.631E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.07 (KowWin est) Log Kaw used: -3.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.693 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1840 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9123 (months ) Biowin4 (Primary Survey Model) : 3.1198 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6106 Biowin6 (MITI Non-Linear Model): 0.4471 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3163 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): 0.000605 Pa (4.54E-006 mm Hg) Log Koa (Koawin est ): 11.693 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00496 Octanol/air (Koa) model: 0.121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.152 Mackay model : 0.284 Octanol/air (Koa) model: 0.906 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.8897 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.548 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.444E+005 Log Koc: 5.388 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 = 3.341 (BCF = 2192) log Kow used: 8.07 (estimated) Volatilization from Water: Henry LC: 0.000245 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.162 hours Half-Life from Model Lake : 218.7 hours (9.114 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0298 3.1 1000 Water 1.4 1.44e+003 1000 Soil 30.1 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.69e+003 hr
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