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1-(4-Bromobutoxy)-4-isopropylbenzene
CC(C)c1ccc(cc1)OCCCCBr
InChI=1S/C13H19BrO/c1-11(2)12-5-7-13(8-6-12)15-10-4-3-9-14/h5-8,11H,3-4,9-10H2,1-2H3
MSQIRYSOONVRCJ-UHFFFAOYSA-N
CSID:502782, http://www.chemspider.com/Chemical-Structure.502782.html (accessed 11:18, Jul 8, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.34 (Adapted Stein & Brown method) Melting Pt (deg C): 67.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00056 (Modified Grain method) Subcooled liquid VP: 0.00139 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): 0.4885 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-004 atm-m3/mole Group Method: 5.11E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.091E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -2.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7588 Biowin2 (Non-Linear Model) : 0.0787 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4958 (weeks-months) Biowin4 (Primary Survey Model) : 3.5004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4189 Biowin6 (MITI Non-Linear Model): 0.1154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8549 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): 0.185 Pa (0.00139 mm Hg) Log Koa (Koawin est ): 7.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E-005 Octanol/air (Koa) model: 8.05E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000584 Mackay model : 0.00129 Octanol/air (Koa) model: 0.000644 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.0307 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.206 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000939 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6731 Log Koc: 3.828 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 = 3.417 (BCF = 2612) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 0.000511 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.567 hours Half-Life from Model Lake : 177 hours (7.375 days) Removal In Wastewater Treatment: Total removal: 86.61 percent Total biodegradation: 0.71 percent Total sludge adsorption: 84.08 percent Total to Air: 1.82 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.285 6.41 1000 Water 6.46 900 1000 Soil 62.5 1.8e+003 1000 Sediment 30.8 8.1e+003 0 Persistence Time: 1.38e+003 hr
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