Try beta.chemspider
- 1 of 1 defined stereocentres
Methyl (2R)-4-hydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)benzyl]-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydro-2-furancarboxylate
CC(=CCc1cc(ccc1O)C[C@@]2(C(=C(C(=O)O2)O)c3ccc(cc3)O)C(=O)OC)C
InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m1/s1
NGOLMNWQNHWEKU-XMMPIXPASA-N
CSID:110303, http://www.chemspider.com/Chemical-Structure.110303.html (accessed 23:26, Jun 15, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.55 (Adapted Stein & Brown method) Melting Pt (deg C): 270.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-017 (Modified Grain method) Subcooled liquid VP: 2.46E-014 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): 10.68 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3716 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.547E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -14.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2096 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4525 (weeks-months) Biowin4 (Primary Survey Model) : 3.6116 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4476 Biowin6 (MITI Non-Linear Model): 0.1447 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0841 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): 3.28E-012 Pa (2.46E-014 mm Hg) Log Koa (Koawin est ): 17.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.15E+005 Octanol/air (Koa) model: 7.74E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.1928 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.591 Min Reaction With Nitrate Radicals May Be Important! 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 : 1.943E+004 Log Koc: 4.288 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 = 1.901 (BCF = 79.7) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 1.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.485E+012 hours (2.702E+011 days) Half-Life from Model Lake : 7.075E+013 hours (2.948E+012 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.0152 0.407 1000 Water 17.2 900 1000 Soil 81.8 1.8e+003 1000 Sediment 0.939 8.1e+003 0 Persistence Time: 1.14e+003 hr
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