Try beta.chemspider
3,5-Dichloro-4-methoxybenzonitrile
Clc1cc(C#N)cc(Cl)c1OC
InChI=1S/C8H5Cl2NO/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3H,1H3
NPWCZAJNWKKQOV-UHFFFAOYSA-N
CSID:8663703, http://www.chemspider.com/Chemical-Structure.8663703.html (accessed 08:43, Jul 7, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 285.69 (Adapted Stein & Brown method) Melting Pt (deg C): 74.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00141 (Modified Grain method) Subcooled liquid VP: 0.00416 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): 75.95 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.895 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-006 atm-m3/mole Group Method: 2.62E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.935E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -4.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7254 Biowin2 (Non-Linear Model) : 0.9526 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1990 (months ) Biowin4 (Primary Survey Model) : 3.2375 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4071 Biowin6 (MITI Non-Linear Model): 0.1269 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0609 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): 0.555 Pa (0.00416 mm Hg) Log Koa (Koawin est ): 7.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.41E-006 Octanol/air (Koa) model: 2.89E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000195 Mackay model : 0.000433 Octanol/air (Koa) model: 0.000231 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9389 E-12 cm3/molecule-sec Half-Life = 11.393 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000314 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 191 Log Koc: 2.281 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 = 1.541 (BCF = 34.72) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 2.62E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 33.21 hours (1.384 days) Half-Life from Model Lake : 481.5 hours (20.06 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.83 percent Total to Air: 1.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.2 273 1000 Water 15.6 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 0.317 1.3e+004 0 Persistence Time: 1.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight