Try beta.chemspider
- Double-bond stereo
1-(2,4-Dichlorobenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine
c1ccc(cc1)/C=C/CN2CCN(CC2)Cc3ccc(cc3Cl)Cl
InChI=1S/C20H22Cl2N2/c21-19-9-8-18(20(22)15-19)16-24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/b7-4+
GTTFNFJHRHJVOR-QPJJXVBHSA-N
CSID:910911, http://www.chemspider.com/Chemical-Structure.910911.html (accessed 23:19, Jun 15, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.10 (Adapted Stein & Brown method) Melting Pt (deg C): 180.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-008 (Modified Grain method) Subcooled liquid VP: 8.65E-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): 2.4 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1211 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.101E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -8.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0717 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4999 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4247 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3694 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2719 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): 0.000115 Pa (8.65E-007 mm Hg) Log Koa (Koawin est ): 14.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.026 Octanol/air (Koa) model: 27.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.484 Mackay model : 0.675 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.5172 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 259.1172 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.721 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 = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.262E+006 Log Koc: 6.101 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 = 3.223 (BCF = 1672) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 2.76E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.032E+007 hours (1.68E+006 days) Half-Life from Model Lake : 4.399E+008 hours (1.833E+007 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 8.59e-005 0.814 1000 Water 2.75 4.32e+003 1000 Soil 80.6 8.64e+003 1000 Sediment 16.6 3.89e+004 0 Persistence Time: 9.66e+003 hr
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