- 3 of 3 defined stereocentres
(3,4-Dimethoxyphenyl)[(3R,4R,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)tetrahydro-3-furanyl]methanone
COC1=C(C=C(C=C1)C(=O)[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C(=C3)OC)OC)OC)OC
InChI=1S/C23H28O8/c1-26-17-7-6-13(8-18(17)27-2)21(25)16-12-31-22(15(16)11-24)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,22,24H,11-12H2,1-5H3/t15-,16-,22+/m0/s1
WZJHOKWDMKAFDJ-PONJGIIJSA-N
CSID:8043141, http://www.chemspider.com/Chemical-Structure.8043141.html (accessed 18:52, Apr 18, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.77 (Adapted Stein & Brown method) Melting Pt (deg C): 229.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.72E-014 (Modified Grain method) Subcooled liquid VP: 1.38E-011 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): 360.9 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.098 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.375E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -17.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0194 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0817 (months ) Biowin4 (Primary Survey Model) : 3.7069 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8094 Biowin6 (MITI Non-Linear Model): 0.4383 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3527 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): 1.84E-009 Pa (1.38E-011 mm Hg) Log Koa (Koawin est ): 19.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E+003 Octanol/air (Koa) model: 5.31E+006 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 = 243.1799 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1957 Log Koc: 3.292 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 = -1.075 (BCF = 0.08406) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 3.19E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.817E+016 hours (1.59E+015 days) Half-Life from Model Lake : 4.164E+017 hours (1.735E+016 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 2.9e-008 1.06 1000 Water 35.7 1.44e+003 1000 Soil 64.2 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.46e+003 hr
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