Try beta.chemspider
5-Chloro-2-fluorobenzaldehyde
c1cc(c(cc1Cl)C=O)F
InChI=1S/C7H4ClFO/c8-6-1-2-7(9)5(3-6)4-10/h1-4H
WDTUCEMLUHTMCB-UHFFFAOYSA-N
CSID:2054001, http://www.chemspider.com/Chemical-Structure.2054001.html (accessed 23:31, Jun 3, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 209.00 (Adapted Stein & Brown method) Melting Pt (deg C): 13.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.23 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 456.9 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1352.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-005 atm-m3/mole Group Method: 6.74E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.050E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -3.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0357 Biowin2 (Non-Linear Model) : 0.0099 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2576 (weeks-months) Biowin4 (Primary Survey Model) : 3.6637 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7000 Biowin6 (MITI Non-Linear Model): 0.0409 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2701 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): 28.1 Pa (0.211 mm Hg) Log Koa (Koawin est ): 5.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-007 Octanol/air (Koa) model: 1.88E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.85E-006 Mackay model : 8.53E-006 Octanol/air (Koa) model: 1.5E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.1128 E-12 cm3/molecule-sec Half-Life = 0.625 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.500 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.19E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 87.49 Log Koc: 1.942 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 = 1.267 (BCF = 18.51) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 6.74E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 12.22 hours Half-Life from Model Lake : 238.9 hours (9.955 days) Removal In Wastewater Treatment: Total removal: 6.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.10 percent Total to Air: 3.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.05 15 1000 Water 20.4 900 1000 Soil 78.3 1.8e+003 1000 Sediment 0.187 8.1e+003 0 Persistence Time: 799 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight