Try beta.chemspider
- Double-bond stereo
(2E,2'E)-1,1'-(2,5-Dimethyl-1,4-piperazinediyl)bis[3-(3,4-dimethoxyphenyl)-2-propen-1-one]
CC1N(CC(N(C1)C(=O)/C=C/c2cc(c(cc2)OC)OC)C)C(=O)/C=C/c3cc(c(cc3)OC)OC
InChI=1S/C28H34N2O6/c1-19-17-30(28(32)14-10-22-8-12-24(34-4)26(16-22)36-6)20(2)18-29(19)27(31)13-9-21-7-11-23(33-3)25(15-21)35-5/h7-16,19-20H,17-18H2,1-6H3/b13-9+,14-10+
QFTXXUDPZBDPFI-UTLPMFLDSA-N
CSID:4669628, http://www.chemspider.com/Chemical-Structure.4669628.html (accessed 15:25, May 8, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.78 (Adapted Stein & Brown method) Melting Pt (deg C): 269.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-014 (Modified Grain method) Subcooled liquid VP: 1.87E-011 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): 4.075 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65932 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.41E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.053E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -16.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4600 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7653 (months ) Biowin4 (Primary Survey Model) : 3.8535 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4158 Biowin6 (MITI Non-Linear Model): 0.0286 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0928 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): 2.49E-009 Pa (1.87E-011 mm Hg) Log Koa (Koawin est ): 19.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+003 Octanol/air (Koa) model: 6.37E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.0961 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 142.4161 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.936 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.901 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.619E+006 Log Koc: 6.418 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 = 1.355 (BCF = 22.66) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 4.41E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.953E+015 hours (1.23E+014 days) Half-Life from Model Lake : 3.221E+016 hours (1.342E+015 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 2.16e-007 1.64 1000 Water 12.9 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.155 1.3e+004 0 Persistence Time: 2.5e+003 hr
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