Try beta.chemspider
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-6-[(4-isobutoxybenzyl)oxy]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole
CC(C)COc1ccc(cc1)COC2C(OC3C2OC(O3)(C)C)C4COC(O4)(C)C
InChI=1S/C23H34O7/c1-14(2)11-24-16-9-7-15(8-10-16)12-25-19-18(17-13-26-22(3,4)28-17)27-21-20(19)29-23(5,6)30-21/h7-10,14,17-21H,11-13H2,1-6H3
HEBXIQDRIXAYPX-UHFFFAOYSA-N
CSID:2975230, http://www.chemspider.com/Chemical-Structure.2975230.html (accessed 16:45, May 21, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.03 (Adapted Stein & Brown method) Melting Pt (deg C): 193.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.04E-009 (Modified Grain method) Subcooled liquid VP: 2.93E-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): 0.8088 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.842 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.464E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -13.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.7737 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7311 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9499 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1452 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1270 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): 3.91E-005 Pa (2.93E-007 mm Hg) Log Koa (Koawin est ): 17.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0768 Octanol/air (Koa) model: 1.03E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.735 Mackay model : 0.86 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.7031 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.314 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 2.400 (BCF = 251.1) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 6.27E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.919E+012 hours (7.998E+010 days) Half-Life from Model Lake : 2.094E+013 hours (8.725E+011 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 5.14e-009 2.63 1000 Water 4.02 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.87 3.89e+004 0 Persistence Time: 8.14e+003 hr
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