- 3 of 3 defined stereocentres
4-[(1R,2S,3S)-2,3-Bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-1-naphthalenyl]-2-methoxyphenol
COc1cc(ccc1O)[C@@H]2c3cc(c(cc3C[C@@H]([C@H]2CO)CO)OC)OC
InChI=1S/C21H26O6/c1-25-18-7-12(4-5-17(18)24)21-15-9-20(27-3)19(26-2)8-13(15)6-14(10-22)16(21)11-23/h4-5,7-9,14,16,21-24H,6,10-11H2,1-3H3/t14-,16-,21-/m1/s1
PDWZFAROGANMAJ-IUSZMWJPSA-N
CSID:552876, http://www.chemspider.com/Chemical-Structure.552876.html (accessed 04:09, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.28 (Adapted Stein & Brown method) Melting Pt (deg C): 226.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-014 (Modified Grain method) Subcooled liquid VP: 7E-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): 41.02 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73.037 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-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.837E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -15.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5076 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4240 (weeks-months) Biowin4 (Primary Survey Model) : 3.7004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6710 Biowin6 (MITI Non-Linear Model): 0.3960 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9282 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): 9.33E-010 Pa (7E-012 mm Hg) Log Koa (Koawin est ): 17.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21E+003 Octanol/air (Koa) model: 6.89E+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 = 112.4489 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.141 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 : 1770 Log Koc: 3.248 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 = 0.481 (BCF = 3.025) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 2.09E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.421E+013 hours (2.259E+012 days) Half-Life from Model Lake : 5.914E+014 hours (2.464E+013 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 3.37e-005 2.28 1000 Water 17.3 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 1.6e+003 hr
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