Try beta.chemspider
- Double-bond stereo
(2Z)-1-[4-(Diphenylmethyl)-1-piperazinyl]-3-phenyl-2-propen-1-one
c1ccc(cc1)/C=C\C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4
InChI=1S/C26H26N2O/c29-25(17-16-22-10-4-1-5-11-22)27-18-20-28(21-19-27)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-17,26H,18-21H2/b17-16-
QIRBBJRUUTUFMY-MSUUIHNZSA-N
CSID:1701146, http://www.chemspider.com/Chemical-Structure.1701146.html (accessed 06:05, Jun 13, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.96 (Adapted Stein & Brown method) Melting Pt (deg C): 222.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.23E-011 (Modified Grain method) Subcooled liquid VP: 8.06E-009 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): 0.6521 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9011 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 : 2.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.808E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -13.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.436 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9546 Biowin2 (Non-Linear Model) : 0.9690 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1109 (months ) Biowin4 (Primary Survey Model) : 3.2280 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1792 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1776 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): 1.07E-006 Pa (8.06E-009 mm Hg) Log Koa (Koawin est ): 17.436 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.79 Octanol/air (Koa) model: 6.7E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.6554 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 163.3154 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.799 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.786 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.307E+006 Log Koc: 6.800 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 = 2.708 (BCF = 510.3) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 2.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.751E+011 hours (1.98E+010 days) Half-Life from Model Lake : 5.183E+012 hours (2.16E+011 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 1.74e-006 1.51 1000 Water 7.82 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 6.56 1.3e+004 0 Persistence Time: 3.06e+003 hr
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