- Double-bond stereo
- 2 of 2 defined stereocentres
4-{(2R,3R)-3-(Hydroxymethyl)-6-[(1E)-3-hydroxy-1-propen-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl}-1,2-benzenediol
c1cc2c(cc1/C=C/CO)O[C@@H]([C@H](O2)c3ccc(c(c3)O)O)CO
InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1+/t17-,18-/m1/s1
NKYXNCKZTCGVJJ-ZHEVZCJESA-N
CSID:552934, http://www.chemspider.com/Chemical-Structure.552934.html (accessed 09:59, Mar 29, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.56 (Adapted Stein & Brown method) Melting Pt (deg C): 226.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-014 (Modified Grain method) Subcooled liquid VP: 6.85E-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): 701.4 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7501 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.937E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -18.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4032 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7856 (weeks ) Biowin4 (Primary Survey Model) : 3.8637 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7338 Biowin6 (MITI Non-Linear Model): 0.5962 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0240 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.13E-010 Pa (6.85E-012 mm Hg) Log Koa (Koawin est ): 20.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E+003 Octanol/air (Koa) model: 4.91E+007 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 = 168.6301 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 176.2301 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.761 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.728 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 299.2 Log Koc: 2.476 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 = 0.132 (BCF = 1.356) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 1.04E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.023E+017 hours (4.263E+015 days) Half-Life from Model Lake : 1.116E+018 hours (4.651E+016 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 3.91e-008 1.1 1000 Water 23.6 360 1000 Soil 76.3 720 1000 Sediment 0.0774 3.24e+003 0 Persistence Time: 702 hr
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