Try beta.chemspider
- 2 of 2 defined stereocentres
(4R,5R)-4-[2-(Diphenylphosphoryl)ethyl]-5-phenyl-1,3-dioxolan-2-one
c1ccc(cc1)[C@@H]2[C@H](OC(=O)O2)CCP(=O)(c3ccccc3)c4ccccc4
InChI=1S/C23H21O4P/c24-23-26-21(22(27-23)18-10-4-1-5-11-18)16-17-28(25,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2/t21-,22-/m1/s1
AOZOJAVYDZSNFX-FGZHOGPDSA-N
CSID:10018371, http://www.chemspider.com/Chemical-Structure.10018371.html (accessed 03:59, Jul 5, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-008 (Modified Grain method) Subcooled liquid VP: 8.76E-008 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): 5.699 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.179 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.866E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -9.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.601 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9450 Biowin2 (Non-Linear Model) : 0.9445 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3981 (weeks-months) Biowin4 (Primary Survey Model) : 3.2963 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2304 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1837 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): 1.17E-005 Pa (8.76E-008 mm Hg) Log Koa (Koawin est ): 12.601 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.257 Octanol/air (Koa) model: 0.979 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.5364 E-12 cm3/molecule-sec Half-Life = 0.647 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.762 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6479 Log Koc: 3.812 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 = 1.804 (BCF = 63.7) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.09E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.064E+008 hours (4.433E+006 days) Half-Life from Model Lake : 1.161E+009 hours (4.836E+007 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.000889 15.5 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.487 8.1e+003 0 Persistence Time: 1.81e+003 hr
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