1-(3,5-Dichloro-2,6-dihydroxy-4-methoxyphenyl)-1-hexanone
CCCCCC(=O)c1c(c(c(c(c1O)Cl)OC)Cl)O
InChI=1S/C13H16Cl2O4/c1-3-4-5-6-7(16)8-11(17)9(14)13(19-2)10(15)12(8)18/h17-18H,3-6H2,1-2H3
VUDQSRFCCHQIIU-UHFFFAOYSA-N
CSID:110420, http://www.chemspider.com/Chemical-Structure.110420.html (accessed 17:09, Dec 1, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.50 (Adapted Stein & Brown method) Melting Pt (deg C): 170.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.46E-009 (Modified Grain method) Subcooled liquid VP: 2.37E-007 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): 0.6974 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 357.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-008 atm-m3/mole Group Method: 3.88E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.324E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -6.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7153 Biowin2 (Non-Linear Model) : 0.5180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4377 (weeks-months) Biowin4 (Primary Survey Model) : 3.4772 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4505 Biowin6 (MITI Non-Linear Model): 0.1312 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3938 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): 3.16E-005 Pa (2.37E-007 mm Hg) Log Koa (Koawin est ): 11.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0949 Octanol/air (Koa) model: 0.141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.774 Mackay model : 0.884 Octanol/air (Koa) model: 0.918 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.1808 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.829 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3104 Log Koc: 3.492 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 = 2.373 (BCF = 236.1) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 1.7E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.036E+004 hours (2515 days) Half-Life from Model Lake : 6.587E+005 hours (2.744E+004 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 0.0258 1.23 1000 Water 6.31 900 1000 Soil 45.1 1.8e+003 1000 Sediment 48.6 8.1e+003 0 Persistence Time: 2.06e+003 hr
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