Try beta.chemspider
- 2 of 2 defined stereocentres
(3S,4S)-4-(3,4-Dimethoxybenzyl)-3-hydroxy-3-(4-hydroxy-3-methoxybenzyl)dihydro-2(3H)-furanone
COc1ccc(cc1OC)C[C@H]2COC(=O)[C@@]2(Cc3ccc(c(c3)OC)O)O
InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1
YFVZKLQNMNKWSB-BTYIYWSLSA-N
CSID:398885, http://www.chemspider.com/Chemical-Structure.398885.html (accessed 18:23, Apr 25, 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) = 1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.88 (Adapted Stein & Brown method) Melting Pt (deg C): 233.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-014 (Modified Grain method) Subcooled liquid VP: 8.34E-012 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): 1143 log Kow used: 1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83.004 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.142E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.18 (KowWin est) Log Kaw used: -12.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1738 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0012 (months ) Biowin4 (Primary Survey Model) : 3.4969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5892 Biowin6 (MITI Non-Linear Model): 0.3211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1530 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): 1.11E-009 Pa (8.34E-012 mm Hg) Log Koa (Koawin est ): 13.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7E+003 Octanol/air (Koa) model: 23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.7880 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.299 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4334 Log Koc: 3.637 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 = 0.210 (BCF = 1.623) log Kow used: 1.18 (estimated) Volatilization from Water: Henry LC: 3.96E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.914E+011 hours (1.214E+010 days) Half-Life from Model Lake : 3.179E+012 hours (1.324E+011 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.00629 2.6 1000 Water 41 1.44e+003 1000 Soil 58.9 2.88e+003 1000 Sediment 0.0919 1.3e+004 0 Persistence Time: 1.3e+003 hr
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