Try beta.chemspider
5-Bromo-2-[(2-chlorobenzyl)oxy]benzonitrile
c1ccc(c(c1)COc2ccc(cc2C#N)Br)Cl
InChI=1S/C14H9BrClNO/c15-12-5-6-14(11(7-12)8-17)18-9-10-3-1-2-4-13(10)16/h1-7H,9H2
CKQOGLQPVGOJJG-UHFFFAOYSA-N
CSID:12558907, http://www.chemspider.com/Chemical-Structure.12558907.html (accessed 02:01, Jul 5, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.49 (Adapted Stein & Brown method) Melting Pt (deg C): 146.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-007 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 0.3452 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.097408 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-008 atm-m3/mole Group Method: 1.65E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.025E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -5.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7401 Biowin2 (Non-Linear Model) : 0.8357 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0032 (months ) Biowin4 (Primary Survey Model) : 3.0754 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1941 Biowin6 (MITI Non-Linear Model): 0.0380 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0635 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): 0.00188 Pa (1.41E-005 mm Hg) Log Koa (Koawin est ): 10.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0016 Octanol/air (Koa) model: 0.00593 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0545 Mackay model : 0.113 Octanol/air (Koa) model: 0.322 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.4568 E-12 cm3/molecule-sec Half-Life = 1.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.177 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7681 Log Koc: 3.885 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 = 3.045 (BCF = 1108) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 1.65E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6375 hours (265.6 days) Half-Life from Model Lake : 6.97E+004 hours (2904 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 0.268 30.4 1000 Water 8.47 1.44e+003 1000 Soil 72.3 2.88e+003 1000 Sediment 19 1.3e+004 0 Persistence Time: 2.49e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight