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2,3-Dichloro-6-hydroxy-5-methoxybenzaldehyde
COc1cc(c(c(c1O)C=O)Cl)Cl
InChI=1S/C8H6Cl2O3/c1-13-6-2-5(9)7(10)4(3-11)8(6)12/h2-3,12H,1H3
MLIICOHGJAOORK-UHFFFAOYSA-N
CSID:833146, http://www.chemspider.com/Chemical-Structure.833146.html (accessed 22:22, Apr 24, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.78 (Adapted Stein & Brown method) Melting Pt (deg C): 107.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-005 (Modified Grain method) Subcooled liquid VP: 0.000185 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): 73.46 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 662.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.71E-008 atm-m3/mole Group Method: 2.03E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.144E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -5.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.752 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8098 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3181 (weeks-months) Biowin4 (Primary Survey Model) : 3.5116 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7464 Biowin6 (MITI Non-Linear Model): 0.5988 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2378 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): 0.0247 Pa (0.000185 mm Hg) Log Koa (Koawin est ): 8.752 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000122 Octanol/air (Koa) model: 0.000139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00437 Mackay model : 0.00964 Octanol/air (Koa) model: 0.011 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.3899 E-12 cm3/molecule-sec Half-Life = 0.552 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.620 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 107.3 Log Koc: 2.031 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 = 1.303 (BCF = 20.1) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 5.71E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.525E+004 hours (635.3 days) Half-Life from Model Lake : 1.664E+005 hours (6935 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.231 13.2 1000 Water 15.4 900 1000 Soil 83.9 1.8e+003 1000 Sediment 0.461 8.1e+003 0 Persistence Time: 1.35e+003 hr
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