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- Double-bond stereo
(1Z)-5-[Benzyl(methyl)amino]-2-(4-chlorophenyl)-1-phenyl-1-penten-3-one
CN(CCC(=O)/C(=C\c1ccccc1)/c2ccc(cc2)Cl)Cc3ccccc3
InChI=1S/C25H24ClNO/c1-27(19-21-10-6-3-7-11-21)17-16-25(28)24(18-20-8-4-2-5-9-20)22-12-14-23(26)15-13-22/h2-15,18H,16-17,19H2,1H3/b24-18-
LONJEUANXZHGKA-MOHJPFBDSA-N
CSID:4738433, http://www.chemspider.com/Chemical-Structure.4738433.html (accessed 00:29, Jun 2, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.08 (Adapted Stein & Brown method) Melting Pt (deg C): 194.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.63E-010 (Modified Grain method) Subcooled liquid VP: 5.18E-008 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): 0.3627 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0080098 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 : 2.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.221E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -10.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4372 Biowin2 (Non-Linear Model) : 0.0260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8976 (months ) Biowin4 (Primary Survey Model) : 2.8194 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2440 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0410 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): 6.91E-006 Pa (5.18E-008 mm Hg) Log Koa (Koawin est ): 15.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.434 Octanol/air (Koa) model: 2.07E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.8666 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.652 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.746E+006 Log Koc: 6.242 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 = 3.805 (BCF = 6387) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 2.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.612E+008 hours (2.338E+007 days) Half-Life from Model Lake : 6.122E+009 hours (2.551E+008 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 0.000129 0.594 1000 Water 2.81 1.44e+003 1000 Soil 52.8 2.88e+003 1000 Sediment 44.4 1.3e+004 0 Persistence Time: 4.93e+003 hr
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