Try beta.chemspider
2-(4-Chlorophenoxy)nicotinoyl chloride
c1cc(c(nc1)Oc2ccc(cc2)Cl)C(=O)Cl
InChI=1S/C12H7Cl2NO2/c13-8-3-5-9(6-4-8)17-12-10(11(14)16)2-1-7-15-12/h1-7H
CAEKTJMKOZHNPM-UHFFFAOYSA-N
CSID:2055275, http://www.chemspider.com/Chemical-Structure.2055275.html (accessed 16:55, May 11, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.50 (Adapted Stein & Brown method) Melting Pt (deg C): 130.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.36E-006 (Modified Grain method) Subcooled liquid VP: 8.29E-005 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): 296 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4321.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.771E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -5.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4148 Biowin2 (Non-Linear Model) : 0.0994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1278 (months ) Biowin4 (Primary Survey Model) : 3.3540 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1400 Biowin6 (MITI Non-Linear Model): 0.0234 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5849 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): 0.0111 Pa (8.29E-005 mm Hg) Log Koa (Koawin est ): 8.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000271 Octanol/air (Koa) model: 3.03E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00971 Mackay model : 0.0213 Octanol/air (Koa) model: 0.00242 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.0814 E-12 cm3/molecule-sec Half-Life = 5.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 61.667 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0155 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1323 Log Koc: 3.122 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 = 0.924 (BCF = 8.396) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 2.55E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.76E+004 hours (1566 days) Half-Life from Model Lake : 4.103E+005 hours (1.709E+004 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 0.163 123 1000 Water 21.5 1.44e+003 1000 Soil 78.2 2.88e+003 1000 Sediment 0.0977 1.3e+004 0 Persistence Time: 1.88e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight