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- Double-bond stereo
Ethyl (2Z)-2-cyano-3-(4-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}phenyl)acrylate
CCOC(=O)/C(=C\c1ccc(cc1)N2CCN(CC2)C/C=C/c3ccccc3)/C#N
InChI=1S/C25H27N3O2/c1-2-30-25(29)23(20-26)19-22-10-12-24(13-11-22)28-17-15-27(16-18-28)14-6-9-21-7-4-3-5-8-21/h3-13,19H,2,14-18H2,1H3/b9-6+,23-19-
ZCWBEIJXBFYJQN-CAMHVTRGSA-N
CSID:1467179, http://www.chemspider.com/Chemical-Structure.1467179.html (accessed 06:58, Jun 17, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.86 (Adapted Stein & Brown method) Melting Pt (deg C): 228.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-011 (Modified Grain method) Subcooled liquid VP: 3.78E-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): 0.5095 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.561E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -12.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7551 Biowin2 (Non-Linear Model) : 0.9672 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8821 (months ) Biowin4 (Primary Survey Model) : 2.8611 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0340 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5107 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): 5.04E-007 Pa (3.78E-009 mm Hg) Log Koa (Koawin est ): 18.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.95 Octanol/air (Koa) model: 3.44E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.9679 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 327.5679 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.068 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.510 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.930000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.754999 E-17 cm3/molecule-sec [Trans-] Half-Life = 238.130 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 119.974 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.012E+005 Log Koc: 5.005 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.369 (BCF = 2337) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 3.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.534E+011 hours (1.472E+010 days) Half-Life from Model Lake : 3.855E+012 hours (1.606E+011 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 4.13e-006 0.667 1000 Water 4.99 1.44e+003 1000 Soil 67.4 2.88e+003 1000 Sediment 27.6 1.3e+004 0 Persistence Time: 3.9e+003 hr
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