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- Double-bond stereo
N,N-Dimethyl-4-[(1E)-3-(4-phenyl-1-piperazinyl)-1-propen-1-yl]aniline
CN(C)c1ccc(cc1)/C=C/CN2CCN(CC2)c3ccccc3
InChI=1S/C21H27N3/c1-22(2)20-12-10-19(11-13-20)7-6-14-23-15-17-24(18-16-23)21-8-4-3-5-9-21/h3-13H,14-18H2,1-2H3/b7-6+
KLSGQDHQXVQBAT-VOTSOKGWSA-N
CSID:684910, http://www.chemspider.com/Chemical-Structure.684910.html (accessed 07:36, May 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.59 (Adapted Stein & Brown method) Melting Pt (deg C): 168.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.55E-008 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 16.08 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.796 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.723E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -9.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1068 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7464 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5248 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2832 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7894 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): 0.000263 Pa (1.97E-006 mm Hg) Log Koa (Koawin est ): 13.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0114 Octanol/air (Koa) model: 6.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.292 Mackay model : 0.477 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 376.3519 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 383.9519 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.463 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.057 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): 0.385 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.618E+005 Log Koc: 5.209 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 = 2.694 (BCF = 494.5) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 2.32E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.525E+007 hours (1.885E+006 days) Half-Life from Model Lake : 4.936E+008 hours (2.057E+007 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 5.64e-005 0.583 1000 Water 3.69 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 4.51 3.89e+004 0 Persistence Time: 8.42e+003 hr
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