Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,2'R)-2,2'-[1,3-Phenylenebis(oxymethylene)]dioxirane
O(c2cc(OC[C@@H]1OC1)ccc2)C[C@@H]3OC3
InChI=1S/C12H14O4/c1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12/h1-4,11-12H,5-8H2/t11-,12-/m0/s1
WPYCRFCQABTEKC-RYUDHWBXSA-N
CSID:5362625, http://www.chemspider.com/Chemical-Structure.5362625.html (accessed 08:06, 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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.30 (Adapted Stein & Brown method) Melting Pt (deg C): 86.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000782 (Modified Grain method) MP (exp database): 42.5 deg C Subcooled liquid VP: 0.00113 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): 2957 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2113.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-010 atm-m3/mole Group Method: 5.35E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.733E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -7.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.171 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2108 Biowin2 (Non-Linear Model) : 0.0752 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5745 (weeks-months) Biowin4 (Primary Survey Model) : 3.6619 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6404 Biowin6 (MITI Non-Linear Model): 0.5236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1867 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): 0.151 Pa (0.00113 mm Hg) Log Koa (Koawin est ): 9.171 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E-005 Octanol/air (Koa) model: 0.000364 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000719 Mackay model : 0.00159 Octanol/air (Koa) model: 0.0283 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.0121 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.597 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.2 Log Koc: 1.009 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 = 0.250 (BCF = 1.78) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 2.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.117E+006 hours (1.299E+005 days) Half-Life from Model Lake : 3.401E+007 hours (1.417E+006 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.00333 1.19 1000 Water 37.9 900 1000 Soil 62 1.8e+003 1000 Sediment 0.0851 8.1e+003 0 Persistence Time: 1.08e+003 hr
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