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2-(4-Bromophenoxy)tetrahydro-2H-pyran
c1cc(ccc1OC2CCCCO2)Br
InChI=1S/C11H13BrO2/c12-9-4-6-10(7-5-9)14-11-3-1-2-8-13-11/h4-7,11H,1-3,8H2
MXDQGXMBJCGRCB-UHFFFAOYSA-N
CSID:3836112, http://www.chemspider.com/Chemical-Structure.3836112.html (accessed 23:22, Apr 25, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.33 (Adapted Stein & Brown method) Melting Pt (deg C): 79.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000526 (Modified Grain method) Subcooled liquid VP: 0.00172 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): 8.459 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.075 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-007 atm-m3/mole Group Method: 4.35E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.104E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -5.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2993 Biowin2 (Non-Linear Model) : 0.0293 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4282 (weeks-months) Biowin4 (Primary Survey Model) : 3.3906 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4349 Biowin6 (MITI Non-Linear Model): 0.2927 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0655 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): 0.229 Pa (0.00172 mm Hg) Log Koa (Koawin est ): 9.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E-005 Octanol/air (Koa) model: 0.000304 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000472 Mackay model : 0.00105 Octanol/air (Koa) model: 0.0237 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.7517 E-12 cm3/molecule-sec Half-Life = 0.372 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.464 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000759 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 226.4 Log Koc: 2.355 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 = 2.372 (BCF = 235.4) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 1.93E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4866 hours (202.8 days) Half-Life from Model Lake : 5.322E+004 hours (2217 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.274 8.93 1000 Water 15.8 900 1000 Soil 80.2 1.8e+003 1000 Sediment 3.65 8.1e+003 0 Persistence Time: 1.2e+003 hr
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