Try beta.chemspider
1-Bromo-4-(3-bromopropyl)benzene
c1cc(ccc1CCCBr)Br
InChI=1S/C9H10Br2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6H,1-2,7H2
HUOADVRCIRXGBF-UHFFFAOYSA-N
CSID:10367150, http://www.chemspider.com/Chemical-Structure.10367150.html (accessed 03:53, May 6, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 279.31 (Adapted Stein & Brown method) Melting Pt (deg C): 63.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00257 (Modified Grain method) Subcooled liquid VP: 0.00581 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): 1.428 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3408 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-004 atm-m3/mole Group Method: 9.96E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.583E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -1.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5134 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4030 (weeks-months) Biowin4 (Primary Survey Model) : 3.2600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2247 Biowin6 (MITI Non-Linear Model): 0.0343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7436 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): 0.775 Pa (0.00581 mm Hg) Log Koa (Koawin est ): 6.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87E-006 Octanol/air (Koa) model: 7.18E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00014 Mackay model : 0.00031 Octanol/air (Koa) model: 5.74E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4944 E-12 cm3/molecule-sec Half-Life = 3.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 36.731 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2853 Log Koc: 3.455 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 = 2.962 (BCF = 916.5) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 9.96E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 11.5 hours Half-Life from Model Lake : 265.3 hours (11.05 days) Removal In Wastewater Treatment: Total removal: 69.38 percent Total biodegradation: 0.60 percent Total sludge adsorption: 67.41 percent Total to Air: 1.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.8 73.5 1000 Water 11 900 1000 Soil 72.5 1.8e+003 1000 Sediment 14.8 8.1e+003 0 Persistence Time: 1.19e+003 hr
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