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4-(4-Bromophenoxy)benzonitrile
c1cc(ccc1C#N)Oc2ccc(cc2)Br
InChI=1S/C13H8BrNO/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H
RXRIGCPVWWYVQV-UHFFFAOYSA-N
CSID:11367157, http://www.chemspider.com/Chemical-Structure.11367157.html (accessed 02:20, Jul 4, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.19 (Adapted Stein & Brown method) Melting Pt (deg C): 119.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.73E-006 (Modified Grain method) Subcooled liquid VP: 7.55E-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): 1.387 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8488 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.54E-007 atm-m3/mole Group Method: 9.74E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.270E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -4.731 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9456 Biowin2 (Non-Linear Model) : 0.9870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3169 (weeks-months) Biowin4 (Primary Survey Model) : 3.3107 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3960 Biowin6 (MITI Non-Linear Model): 0.2030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2507 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): 0.0101 Pa (7.55E-005 mm Hg) Log Koa (Koawin est ): 9.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000298 Octanol/air (Koa) model: 0.000408 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0106 Mackay model : 0.0233 Octanol/air (Koa) model: 0.0316 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.7265 E-12 cm3/molecule-sec Half-Life = 6.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 74.344 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.017 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2468 Log Koc: 3.392 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 = 2.754 (BCF = 568.1) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 9.74E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 996.9 hours (41.54 days) Half-Life from Model Lake : 1.101E+004 hours (458.9 days) Removal In Wastewater Treatment: Total removal: 55.52 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.37 149 1000 Water 14 900 1000 Soil 74.3 1.8e+003 1000 Sediment 10.3 8.1e+003 0 Persistence Time: 1.34e+003 hr
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