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2-Bromo-1-(bromomethyl)-3-methyl-5-(octyloxy)benzene
BrCc1cc(OCCCCCCCC)cc(c1Br)C
InChI=1S/C16H24Br2O/c1-3-4-5-6-7-8-9-19-15-10-13(2)16(18)14(11-15)12-17/h10-11H,3-9,12H2,1-2H3
VRXQHHQOWALQSV-UHFFFAOYSA-N
CSID:9200781, http://www.chemspider.com/Chemical-Structure.9200781.html (accessed 19:22, Jul 10, 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) = 7.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.90 (Adapted Stein & Brown method) Melting Pt (deg C): 133.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-006 (Modified Grain method) Subcooled liquid VP: 2.16E-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): 0.0006908 log Kow used: 7.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001366 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.322E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.84 (KowWin est) Log Kaw used: -2.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6993 Biowin2 (Non-Linear Model) : 0.0178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3908 (weeks-months) Biowin4 (Primary Survey Model) : 3.4415 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3527 Biowin6 (MITI Non-Linear Model): 0.0440 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5878 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): 0.00288 Pa (2.16E-005 mm Hg) Log Koa (Koawin est ): 10.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00104 Octanol/air (Koa) model: 0.0032 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0363 Mackay model : 0.0769 Octanol/air (Koa) model: 0.204 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.9888 E-12 cm3/molecule-sec Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0566 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.315E+004 Log Koc: 4.864 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 = 2.160 (BCF = 144.4) log Kow used: 7.84 (estimated) Volatilization from Water: Henry LC: 0.00013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 10.94 hours Half-Life from Model Lake : 285.4 hours (11.89 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.102 7.34 1000 Water 1.93 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.7 8.1e+003 0 Persistence Time: 3.1e+003 hr
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