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- Double-bond stereo
(2Z)-3-(Benzylamino)-1,3-diphenyl-2-propen-1-one
c1ccc(cc1)CN/C(=C\C(=O)c2ccccc2)/c3ccccc3
InChI=1S/C22H19NO/c24-22(20-14-8-3-9-15-20)16-21(19-12-6-2-7-13-19)23-17-18-10-4-1-5-11-18/h1-16,23H,17H2/b21-16-
NJFZGEXLQPOXMP-PGMHBOJBSA-N
CSID:4644968, http://www.chemspider.com/Chemical-Structure.4644968.html (accessed 16:53, Jul 3, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.99 (Adapted Stein & Brown method) Melting Pt (deg C): 166.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-008 (Modified Grain method) Subcooled liquid VP: 6.18E-007 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): 17.66 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0648 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.83E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.974E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -9.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1433 Biowin2 (Non-Linear Model) : 0.9902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5746 (weeks-months) Biowin4 (Primary Survey Model) : 3.4313 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0046 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2363 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): 8.24E-005 Pa (6.18E-007 mm Hg) Log Koa (Koawin est ): 13.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0364 Octanol/air (Koa) model: 17.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.568 Mackay model : 0.744 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.3909 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.305 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.656 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.604E+005 Log Koc: 5.416 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 = 1.861 (BCF = 72.55) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 8.83E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.174E+008 hours (4.891E+006 days) Half-Life from Model Lake : 1.281E+009 hours (5.336E+007 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.000163 2.18 1000 Water 10.2 900 1000 Soil 83.4 1.8e+003 1000 Sediment 6.38 8.1e+003 0 Persistence Time: 1.96e+003 hr
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