- Double-bond stereo
4-O-Acetyl-1,5-anhydro-2,3-O-isopropylidene-1-[(2E)-4-methoxy-2-methyl-4-oxo-2-buten-1-yl]pentitol
C/C(=C\C(=O)OC)/CC1C2C(C(CO1)OC(=O)C)OC(O2)(C)C
InChI=1S/C16H24O7/c1-9(7-13(18)19-5)6-11-14-15(23-16(3,4)22-14)12(8-20-11)21-10(2)17/h7,11-12,14-15H,6,8H2,1-5H3/b9-7+
SDJMKOBFAKZJIK-VQHVLOKHSA-N
CSID:4516238, http://www.chemspider.com/Chemical-Structure.4516238.html (accessed 20:51, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.12 (Adapted Stein & Brown method) Melting Pt (deg C): 60.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-005 (Modified Grain method) Subcooled liquid VP: 8.01E-005 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): 343.1 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4228.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.710E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -10.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2864 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5158 (weeks-months) Biowin4 (Primary Survey Model) : 3.6492 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6219 Biowin6 (MITI Non-Linear Model): 0.1531 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3338 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): 0.0107 Pa (8.01E-005 mm Hg) Log Koa (Koawin est ): 12.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000281 Octanol/air (Koa) model: 0.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.01 Mackay model : 0.022 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.4358 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.502 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.016 (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]: Total Kb for pH > 8 at 25 deg C : 9.743E-002 L/mol-sec Kb Half-Life at pH 8: 82.338 days Kb Half-Life at pH 7: 2.254 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.550 (BCF = 3.549) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 4.39E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.417E+009 hours (1.007E+008 days) Half-Life from Model Lake : 2.636E+010 hours (1.099E+009 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 4.89e-006 1.66 1000 Water 30.5 900 1000 Soil 69.4 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.24e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight