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4-(4-Methoxyphenoxy)benzonitrile
COc1ccc(cc1)Oc2ccc(cc2)C#N
InChI=1S/C14H11NO2/c1-16-12-6-8-14(9-7-12)17-13-4-2-11(10-15)3-5-13/h2-9H,1H3
IXNXINOPSYVXPM-UHFFFAOYSA-N
CSID:1230599, http://www.chemspider.com/Chemical-Structure.1230599.html (accessed 06:53, May 12, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.15 (Adapted Stein & Brown method) Melting Pt (deg C): 115.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-005 (Modified Grain method) Subcooled liquid VP: 0.000111 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): 12.69 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.73E-008 atm-m3/mole Group Method: 1.90E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.316E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -5.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2111 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5028 (weeks-months) Biowin4 (Primary Survey Model) : 3.6118 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5703 Biowin6 (MITI Non-Linear Model): 0.4708 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3491 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): 0.0148 Pa (0.000111 mm Hg) Log Koa (Koawin est ): 9.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000203 Octanol/air (Koa) model: 0.000427 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00727 Mackay model : 0.016 Octanol/air (Koa) model: 0.033 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4988 E-12 cm3/molecule-sec Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.938 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1084 Log Koc: 3.035 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 = 2.131 (BCF = 135.3) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 1.9E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 464 hours (19.33 days) Half-Life from Model Lake : 5188 hours (216.2 days) Removal In Wastewater Treatment: Total removal: 17.90 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.5 13.9 1000 Water 17.4 900 1000 Soil 80.1 1.8e+003 1000 Sediment 1.93 8.1e+003 0 Persistence Time: 1.09e+003 hr
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