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N-(2-Bromophenyl)-3-methoxy-N-methyl-2-thiophenamine
CN(c1ccccc1Br)c2c(ccs2)OC
InChI=1S/C12H12BrNOS/c1-14(10-6-4-3-5-9(10)13)12-11(15-2)7-8-16-12/h3-8H,1-2H3
RDZJCDXZVNAJTF-UHFFFAOYSA-N
CSID:4235877, http://www.chemspider.com/Chemical-Structure.4235877.html (accessed 04:33, Jul 4, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.61 (Adapted Stein & Brown method) Melting Pt (deg C): 125.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-005 (Modified Grain method) Subcooled liquid VP: 0.000108 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): 1.399 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.1736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.001E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -4.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4219 Biowin2 (Non-Linear Model) : 0.0532 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0913 (months ) Biowin4 (Primary Survey Model) : 3.0531 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1523 Biowin6 (MITI Non-Linear Model): 0.0343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7925 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): 0.0144 Pa (0.000108 mm Hg) Log Koa (Koawin est ): 9.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000208 Octanol/air (Koa) model: 0.000929 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00747 Mackay model : 0.0164 Octanol/air (Koa) model: 0.0692 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.0944 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1559 Log Koc: 3.193 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 = 2.865 (BCF = 732.6) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 2.76E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3665 hours (152.7 days) Half-Life from Model Lake : 4.013E+004 hours (1672 days) Removal In Wastewater Treatment: Total removal: 62.66 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.0311 1.27 1000 Water 11.2 1.44e+003 1000 Soil 73.9 2.88e+003 1000 Sediment 14.9 1.3e+004 0 Persistence Time: 1.9e+003 hr
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