Try beta.chemspider
4-(4-Bromobenzyl)thiomorpholine
c1cc(ccc1CN2CCSCC2)Br
InChI=1S/C11H14BrNS/c12-11-3-1-10(2-4-11)9-13-5-7-14-8-6-13/h1-4H,5-9H2
QRJPSPKQDYBMGV-UHFFFAOYSA-N
CSID:687199, http://www.chemspider.com/Chemical-Structure.687199.html (accessed 00:27, Jul 7, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.42 (Adapted Stein & Brown method) Melting Pt (deg C): 108.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.42E-005 (Modified Grain method) Subcooled liquid VP: 0.000426 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): 405.9 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 500.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.665E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -6.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3024 Biowin2 (Non-Linear Model) : 0.0085 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2068 (months ) Biowin4 (Primary Survey Model) : 3.0135 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0404 Biowin6 (MITI Non-Linear Model): 0.0333 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1079 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): 0.0568 Pa (0.000426 mm Hg) Log Koa (Koawin est ): 9.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.28E-005 Octanol/air (Koa) model: 0.00103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0019 Mackay model : 0.00421 Octanol/air (Koa) model: 0.0762 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.1712 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.095 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00306 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7755 Log Koc: 3.890 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 = 1.688 (BCF = 48.79) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 7.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.316E+005 hours (5483 days) Half-Life from Model Lake : 1.436E+006 hours (5.983E+004 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 0.0236 2.19 1000 Water 12.2 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 0.389 1.3e+004 0 Persistence Time: 2.13e+003 hr
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