Try beta.chemspider
4-(3,4-Difluorophenoxy)benzaldehyde
O=Cc2ccc(Oc1ccc(F)c(F)c1)cc2
InChI=1S/C13H8F2O2/c14-12-6-5-11(7-13(12)15)17-10-3-1-9(8-16)2-4-10/h1-8H
XVYWAQAFWQZGBI-UHFFFAOYSA-N
CSID:8761117, http://www.chemspider.com/Chemical-Structure.8761117.html (accessed 06:04, Jun 13, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.95 (Adapted Stein & Brown method) Melting Pt (deg C): 86.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000212 (Modified Grain method) Subcooled liquid VP: 0.000833 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): 7.975 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.989 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E-007 atm-m3/mole Group Method: 1.17E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.192E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -4.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5674 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8319 (months ) Biowin4 (Primary Survey Model) : 3.8105 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7143 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4687 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): 0.111 Pa (0.000833 mm Hg) Log Koa (Koawin est ): 8.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7E-005 Octanol/air (Koa) model: 0.000222 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000975 Mackay model : 0.00216 Octanol/air (Koa) model: 0.0174 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.8882 E-12 cm3/molecule-sec Half-Life = 0.538 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.454 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1358 Log Koc: 3.133 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 = 2.509 (BCF = 322.7) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 1.17E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 78.14 hours (3.256 days) Half-Life from Model Lake : 980.8 hours (40.87 days) Removal In Wastewater Treatment: Total removal: 38.68 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.90 percent Total to Air: 0.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.33 12.9 1000 Water 12.3 1.44e+003 1000 Soil 81.7 2.88e+003 1000 Sediment 5.59 1.3e+004 0 Persistence Time: 1.68e+003 hr
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