- 2 of 2 defined stereocentres
(3R,4R)-3,4-Bis(3-hydroxybenzyl)dihydro-2(3H)-furanone
C1[C@@H]([C@H](C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1
HVDGDHBAMCBBLR-WMLDXEAASA-N
CSID:8860823, http://www.chemspider.com/Chemical-Structure.8860823.html (accessed 15:18, May 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.59 (Adapted Stein & Brown method) Melting Pt (deg C): 203.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-011 (Modified Grain method) Subcooled liquid VP: 2.29E-009 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): 220.6 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.186 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-014 atm-m3/mole Group Method: 4.45E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.356E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -12.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1207 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6431 (weeks-months) Biowin4 (Primary Survey Model) : 3.5886 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2957 Biowin6 (MITI Non-Linear Model): 0.1219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1213 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): 3.05E-007 Pa (2.29E-009 mm Hg) Log Koa (Koawin est ): 15.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83 Octanol/air (Koa) model: 252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.2734 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.745 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.084E+004 Log Koc: 4.958 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 = 1.406 (BCF = 25.44) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 4.45E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.273E+012 hours (9.469E+010 days) Half-Life from Model Lake : 2.479E+013 hours (1.033E+012 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 1.83e-006 1.49 1000 Water 14.2 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.181 8.1e+003 0 Persistence Time: 1.72e+003 hr
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