Try beta.chemspider
- Double-bond stereo
1-[Bis(4-fluorophenyl)methyl]-4-[(2Z)-3-phenyl-2-propen-1-yl]piperazine
c1ccc(cc1)/C=C\CN2CCN(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4-
SMANXXCATUTDDT-DAXSKMNVSA-N
CSID:1361488, http://www.chemspider.com/Chemical-Structure.1361488.html (accessed 05:35, 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) = 5.84 Log Kow (Exper. database match) = 5.78 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.52 (Adapted Stein & Brown method) Melting Pt (deg C): 200.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-009 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 0.3388 log Kow used: 5.78 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.76987 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.639E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (exp database) Log Kaw used: -9.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3474 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0038 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7199 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3884 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9041 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): 1.6E-005 Pa (1.2E-007 mm Hg) Log Koa (Koawin est ): 15.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.188 Octanol/air (Koa) model: 655 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.871 Mackay model : 0.938 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.5757 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 273.1758 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.998 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.191 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.867E+007 Log Koc: 7.687 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 = 3.751 (BCF = 5631) log Kow used: 5.78 (expkow database) Volatilization from Water: Henry LC: 5.53E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.129E+008 hours (8.872E+006 days) Half-Life from Model Lake : 2.323E+009 hours (9.679E+007 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 6.58e-005 0.78 1000 Water 1.5 4.32e+003 1000 Soil 64.4 8.64e+003 1000 Sediment 34.1 3.89e+004 0 Persistence Time: 1.21e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight