- 2 of 2 defined stereocentres
(3R,4S)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-3,4-dihydro-2-naphthalenecarbaldehyde
COc1cc(ccc1O)[C@H]2c3c(ccc(c3OC)O)C=C([C@@H]2CO)C=O
InChI=1S/C20H20O6/c1-25-17-8-12(3-5-15(17)23)18-14(10-22)13(9-21)7-11-4-6-16(24)20(26-2)19(11)18/h3-9,14,18,22-24H,10H2,1-2H3/t14-,18+/m0/s1
ZLCZJORNMCGOTR-KBXCAEBGSA-N
CSID:10181955, http://www.chemspider.com/Chemical-Structure.10181955.html (accessed 21:18, Nov 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, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.32 (Adapted Stein & Brown method) Melting Pt (deg C): 226.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-013 (Modified Grain method) Subcooled liquid VP: 2.19E-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): 852.1 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3053.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.255E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -20.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5714 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5156 (weeks-months) Biowin4 (Primary Survey Model) : 3.8247 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8436 Biowin6 (MITI Non-Linear Model): 0.6980 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8831 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): 2.92E-009 Pa (2.19E-011 mm Hg) Log Koa (Koawin est ): 21.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+003 Octanol/air (Koa) model: 1.21E+009 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 = 157.2687 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.816 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.184000 E-17 cm3/molecule-sec Half-Life = 0.525 Days (at 7E11 mol/cm3) Half-Life = 12.593 Hrs 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 : 1951 Log Koc: 3.290 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 = -0.148 (BCF = 0.711) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 1.81E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.106E+018 hours (2.544E+017 days) Half-Life from Model Lake : 6.662E+019 hours (2.776E+018 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 1.23e-010 1.44 1000 Water 31.7 900 1000 Soil 68.2 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
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