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- Double-bond stereo
(2Z)-4-(Dimethylamino)-N,N-diethyl-3-(phenylselanyl)-2-butenamide
O=C(/C=C(\[Se]c1ccccc1)CN(C)C)N(CC)CC
InChI=1S/C16H24N2OSe/c1-5-18(6-2)16(19)12-15(13-17(3)4)20-14-10-8-7-9-11-14/h7-12H,5-6,13H2,1-4H3/b15-12-
AAXIXHHGOWWXGZ-QINSGFPZSA-N
CSID:9327046, http://www.chemspider.com/Chemical-Structure.9327046.html (accessed 04:28, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.05 (Adapted Stein & Brown method) Melting Pt (deg C): 157.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-007 (Modified Grain method) Subcooled liquid VP: 3.78E-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): 49.18 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4180.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.507E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -10.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7190 Biowin2 (Non-Linear Model) : 0.6124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1623 (months ) Biowin4 (Primary Survey Model) : 3.2805 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0584 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3795 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): 0.000504 Pa (3.78E-006 mm Hg) Log Koa (Koawin est ): 13.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00595 Octanol/air (Koa) model: 6.76 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.177 Mackay model : 0.323 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.5740 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.650 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): 0.25 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.886E+004 Log Koc: 4.276 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 = 1.252 (BCF = 17.85) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 3.01E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.583E+009 hours (1.493E+008 days) Half-Life from Model Lake : 3.909E+010 hours (1.629E+009 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 2.17e-006 1.23 1000 Water 14.3 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 0.13 1.3e+004 0 Persistence Time: 2.39e+003 hr
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