1,1'-[Methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene)]diethanone
Cc1c(c(c(c(c1OC)Cc2c(c(c(c(c2OC)C)O)C(=O)C)O)O)C(=O)C)O
InChI=1S/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3
JXSPGOIAWPYMGS-UHFFFAOYSA-N
CSID:155882, http://www.chemspider.com/Chemical-Structure.155882.html (accessed 00:23, Apr 19, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.84 (Adapted Stein & Brown method) Melting Pt (deg C): 251.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.33E-015 (Modified Grain method) Subcooled liquid VP: 1.86E-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): 0.117 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.578 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-015 atm-m3/mole Group Method: 6.89E-026 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.879E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -13.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4597 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1452 (months ) Biowin4 (Primary Survey Model) : 3.3272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4207 Biowin6 (MITI Non-Linear Model): 0.0898 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4524 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): 2.48E-010 Pa (1.86E-012 mm Hg) Log Koa (Koawin est ): 18.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21E+004 Octanol/air (Koa) model: 1.98E+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 = 203.6292 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 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 : 1.031E+004 Log Koc: 4.013 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 = 2.942 (BCF = 874.2) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.887E+011 hours (2.453E+010 days) Half-Life from Model Lake : 6.422E+012 hours (2.676E+011 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.00352 1.26 1000 Water 3.06 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 46.1 1.3e+004 0 Persistence Time: 4.52e+003 hr
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