- Double-bond stereo
- 1 of 1 defined stereocentres
(2R,3Z)-2-Hydroxy-3-(5-oxo-2(5H)-furanylidene)propyl benzoate
O=C/2O\C(=C/[C@@H](O)COC(=O)c1ccccc1)\C=C\2
InChI=1S/C14H12O5/c15-11(8-12-6-7-13(16)19-12)9-18-14(17)10-4-2-1-3-5-10/h1-8,11,15H,9H2/b12-8-/t11-/m1/s1
WQHRXHYOKDRIRR-HQQGHWSLSA-N
CSID:8191026, http://www.chemspider.com/Chemical-Structure.8191026.html (accessed 16:16, 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) = 0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.66 (Adapted Stein & Brown method) Melting Pt (deg C): 147.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-009 (Modified Grain method) Subcooled liquid VP: 5.59E-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): 4.097e+004 log Kow used: 0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15146 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.675E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (KowWin est) Log Kaw used: -9.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2588 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0865 (weeks ) Biowin4 (Primary Survey Model) : 4.0645 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8449 Biowin6 (MITI Non-Linear Model): 0.8727 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6932 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.45E-006 Pa (5.59E-008 mm Hg) Log Koa (Koawin est ): 9.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.403 Octanol/air (Koa) model: 0.000971 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 0.072 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.4601 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.657 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.41 Log Koc: 1.350 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: 0.25 (estimated) Volatilization from Water: Henry LC: 1.1E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.587E+007 hours (3.578E+006 days) Half-Life from Model Lake : 9.367E+008 hours (3.903E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00461 2.03 1000 Water 38.2 360 1000 Soil 61.7 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight