Try beta.chemspider
3,4-Dibromo-5-(hydroxymethyl)-1,2-benzenediol
c1c(c(c(c(c1O)O)Br)Br)CO
InChI=1S/C7H6Br2O3/c8-5-3(2-10)1-4(11)7(12)6(5)9/h1,10-12H,2H2
GKZCMEUEEFOXIJ-UHFFFAOYSA-N
CSID:71010, http://www.chemspider.com/Chemical-Structure.71010.html (accessed 18:33, Apr 24, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.63 (Adapted Stein & Brown method) Melting Pt (deg C): 153.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.74E-008 (Modified Grain method) Subcooled liquid VP: 1.16E-006 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): 3739 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2141e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-016 atm-m3/mole Group Method: 1.23E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.018E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -13.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7754 Biowin2 (Non-Linear Model) : 0.1621 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5415 (weeks-months) Biowin4 (Primary Survey Model) : 3.3197 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4015 Biowin6 (MITI Non-Linear Model): 0.2508 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0275 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): 0.000155 Pa (1.16E-006 mm Hg) Log Koa (Koawin est ): 15.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0194 Octanol/air (Koa) model: 1.28E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.412 Mackay model : 0.608 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.9753 E-12 cm3/molecule-sec Half-Life = 0.765 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.184 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 117 Log Koc: 2.068 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 = -0.291 (BCF = 0.5119) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 1.23E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.216E+012 hours (3.423E+011 days) Half-Life from Model Lake : 8.963E+013 hours (3.735E+012 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 2.26e-009 18.4 1000 Water 24.9 900 1000 Soil 75 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.37e+003 hr
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