Try beta.chemspider
4-(3-Bromophenyl)morpholine
c1cc(cc(c1)Br)N2CCOCC2
InChI=1S/C10H12BrNO/c11-9-2-1-3-10(8-9)12-4-6-13-7-5-12/h1-3,8H,4-7H2
RQMIVKDXRGZOBQ-UHFFFAOYSA-N
CSID:4142691, http://www.chemspider.com/Chemical-Structure.4142691.html (accessed 10:14, May 1, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.75 (Adapted Stein & Brown method) Melting Pt (deg C): 77.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000852 (Modified Grain method) Subcooled liquid VP: 0.00272 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): 136.1 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7411.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.994E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -5.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0307 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2647 (weeks-months) Biowin4 (Primary Survey Model) : 3.0472 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1870 Biowin6 (MITI Non-Linear Model): 0.0771 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3578 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): 0.363 Pa (0.00272 mm Hg) Log Koa (Koawin est ): 7.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27E-006 Octanol/air (Koa) model: 1.2E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000299 Mackay model : 0.000661 Octanol/air (Koa) model: 0.000959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.0761 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.768 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00048 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.95 Log Koc: 1.716 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 = 1.359 (BCF = 22.85) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 2.34E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3895 hours (162.3 days) Half-Life from Model Lake : 4.262E+004 hours (1776 days) Removal In Wastewater Treatment: Total removal: 3.70 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 0.0735 1.54 1000 Water 21.5 900 1000 Soil 78.2 1.8e+003 1000 Sediment 0.243 8.1e+003 0 Persistence Time: 980 hr
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