Try beta.chemspider
2,2'-[(3,3',5,5'-Tetramethyl-4,4'-biphenyldiyl)bis(oxymethylene)]dioxirane
O(c3c(cc(c2cc(c(OCC1OC1)c(c2)C)C)cc3C)C)CC4OC4
InChI=1S/C22H26O4/c1-13-5-17(6-14(2)21(13)25-11-19-9-23-19)18-7-15(3)22(16(4)8-18)26-12-20-10-24-20/h5-8,19-20H,9-12H2,1-4H3
HRSLYNJTMYIRHM-UHFFFAOYSA-N
CSID:9145485, http://www.chemspider.com/Chemical-Structure.9145485.html (accessed 18:40, Apr 25, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.27 (Adapted Stein & Brown method) Melting Pt (deg C): 188.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.97E-009 (Modified Grain method) Subcooled liquid VP: 3.06E-007 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): 0.2163 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10069 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-011 atm-m3/mole Group Method: 5.60E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.287E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -8.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3666 Biowin2 (Non-Linear Model) : 0.1112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9829 (months ) Biowin4 (Primary Survey Model) : 3.1970 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4129 Biowin6 (MITI Non-Linear Model): 0.0763 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3003 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): 4.08E-005 Pa (3.06E-007 mm Hg) Log Koa (Koawin est ): 14.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0735 Octanol/air (Koa) model: 29.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.726 Mackay model : 0.855 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.4944 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.313 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2880 Log Koc: 3.459 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.758E-003 L/mol-sec Ka Half-Life at pH 7: 124.917 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.294 (BCF = 1969) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 3.19E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.455E+007 hours (1.44E+006 days) Half-Life from Model Lake : 3.77E+008 hours (1.571E+007 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.000535 4.62 1000 Water 5.39 1.44e+003 1000 Soil 69.9 2.88e+003 1000 Sediment 24.7 1.3e+004 0 Persistence Time: 3.75e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight