3,3'-(2,3-Dihydroxy-2,3-butanediyl)bis(4,5,5-trimethyl-2(5H)-furanone)
CC1=C(C(=O)OC1(C)C)C(C)(C(C)(C2=C(C(OC2=O)(C)C)C)O)O
InChI=1S/C18H26O6/c1-9-11(13(19)23-15(9,3)4)17(7,21)18(8,22)12-10(2)16(5,6)24-14(12)20/h21-22H,1-8H3
WSBJERHYNMJZCF-UHFFFAOYSA-N
CSID:4159202, http://www.chemspider.com/Chemical-Structure.4159202.html (accessed 02:51, Apr 19, 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) = 0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.43 (Adapted Stein & Brown method) Melting Pt (deg C): 207.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-012 (Modified Grain method) Subcooled liquid VP: 1.3E-010 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): 1554 log Kow used: 0.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6232.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.298E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.78 (KowWin est) Log Kaw used: -10.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1991 Biowin2 (Non-Linear Model) : 0.3704 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8833 (months ) Biowin4 (Primary Survey Model) : 3.2037 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6666 Biowin6 (MITI Non-Linear Model): 0.3544 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7937 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): 1.73E-008 Pa (1.3E-010 mm Hg) Log Koa (Koawin est ): 10.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 173 Octanol/air (Koa) model: 0.0197 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.612 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.2547 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.619 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 1 (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 = 0.500 (BCF = 3.162) log Kow used: 0.78 (estimated) Volatilization from Water: Henry LC: 1.84E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.853E+008 hours (2.439E+007 days) Half-Life from Model Lake : 6.386E+009 hours (2.661E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0786 2.56 1000 Water 48.9 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 937 hr
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