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- Double-bond stereo
(2E)-1-(4-Bromophenyl)-3-[(4-chlorophenyl)amino]-2-buten-1-one
C/C(=C\C(=O)c1ccc(cc1)Br)/Nc2ccc(cc2)Cl
InChI=1S/C16H13BrClNO/c1-11(19-15-8-6-14(18)7-9-15)10-16(20)12-2-4-13(17)5-3-12/h2-10,19H,1H3/b11-10+
JYSIVMUQJLDKBP-ZHACJKMWSA-N
CSID:4667030, http://www.chemspider.com/Chemical-Structure.4667030.html (accessed 12:58, Apr 24, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.23 (Adapted Stein & Brown method) Melting Pt (deg C): 156.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-007 (Modified Grain method) Subcooled liquid VP: 4.43E-006 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): 0.4677 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.128 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.953E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -7.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.755 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0609 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9243 (months ) Biowin4 (Primary Survey Model) : 2.8924 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1257 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1524 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): 0.000591 Pa (4.43E-006 mm Hg) Log Koa (Koawin est ): 12.755 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00508 Octanol/air (Koa) model: 1.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.155 Mackay model : 0.289 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.9588 E-12 cm3/molecule-sec Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.016 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3532 Log Koc: 3.548 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 = 2.173 (BCF = 149) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 2.84E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.86E+006 hours (1.608E+005 days) Half-Life from Model Lake : 4.211E+007 hours (1.755E+006 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.00142 6.03 1000 Water 6.84 1.44e+003 1000 Soil 79.1 2.88e+003 1000 Sediment 14 1.3e+004 0 Persistence Time: 3.29e+003 hr
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