- 4 of 4 defined stereocentres
4-[(2R,3S,4S,5S)-5-(3,4-Dimethoxyphenyl)-3,4-dimethyltetrahydro-2-furanyl]-2-methoxyphenolato
C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C
InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3/t12-,13-,20+,21-/m0/s1
YPQNDHHCUQGPFN-IRTBSJMASA-N
CSID:7827827, http://www.chemspider.com/Chemical-Structure.7827827.html (accessed 17:30, Mar 4, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.82 (Adapted Stein & Brown method) Melting Pt (deg C): 190.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-009 (Modified Grain method) Subcooled liquid VP: 6.05E-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): 1.991 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2625 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.606E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -12.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7411 Biowin2 (Non-Linear Model) : 0.8950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2804 (weeks-months) Biowin4 (Primary Survey Model) : 3.5919 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3539 Biowin6 (MITI Non-Linear Model): 0.0840 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3682 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): 8.07E-006 Pa (6.05E-008 mm Hg) Log Koa (Koawin est ): 16.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.372 Octanol/air (Koa) model: 3.08E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.6043 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.227 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.201E+004 Log Koc: 4.716 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 = 2.403 (BCF = 253.1) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 2.09E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.304E+010 hours (2.21E+009 days) Half-Life from Model Lake : 5.786E+011 hours (2.411E+010 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 2.97e-006 2.46 1000 Water 10.9 900 1000 Soil 86.3 1.8e+003 1000 Sediment 2.76 8.1e+003 0 Persistence Time: 1.89e+003 hr
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