3,5-Dibromo-4-hydroxybenzonitrile
c1c(cc(c(c1Br)O)Br)C#N
InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
UPMXNNIRAGDFEH-UHFFFAOYSA-N
CSID:14775, http://www.chemspider.com/Chemical-Structure.14775.html (accessed 16:26, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.67 (Adapted Stein & Brown method) Melting Pt (deg C): 119.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-006 (Modified Grain method) MP (exp database): 190 deg C VP (exp database): 4.72E-08 mm Hg at 20 deg C Subcooled liquid VP: 2.02E-006 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 43.87 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 130 mg/L (25 deg C) Exper. Ref: WORTHING,CR & WALKER,SB (1987) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1148.4 mg/L Wat Sol (Exper. database match) = 130.00 Exper. Ref: WORTHING,CR & WALKER,SB (1987) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.60E-010 atm-m3/mole Group Method: 9.52E-010 atm-m3/mole Exper Database: 1.32E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.919E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -8.268 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8178 Biowin2 (Non-Linear Model) : 0.7813 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2892 (weeks-months) Biowin4 (Primary Survey Model) : 3.1157 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3742 Biowin6 (MITI Non-Linear Model): 0.1822 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7259 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): 0.000269 Pa (2.02E-006 mm Hg) Log Koa (Koawin est ): 11.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0111 Octanol/air (Koa) model: 0.112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.287 Mackay model : 0.471 Octanol/air (Koa) model: 0.899 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.2096 E-12 cm3/molecule-sec Half-Life = 51.023 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.379 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 434.5 Log Koc: 2.638 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 = 1.510 (BCF = 32.39) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.32E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 7.381E+006 hours (3.075E+005 days) Half-Life from Model Lake : 8.052E+007 hours (3.355E+006 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.00103 1.22e+003 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.659 8.1e+003 0 Persistence Time: 1.83e+003 hr
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