Try beta.chemspider
- Double-bond stereo
(2E,2'E)-3,3'-(1,4-Phenylenediimino)bis[1-(1-naphthyl)-2-propen-1-one]
c1cc2c(c(ccc2)C(=O)/C=C/Nc3ccc(cc3)N/C=C/C(=O)c4c5c(ccc4)cccc5)cc1
InChI=1S/C32H24N2O2/c35-31(29-13-5-9-23-7-1-3-11-27(23)29)19-21-33-25-15-17-26(18-16-25)34-22-20-32(36)30-14-6-10-24-8-2-4-12-28(24)30/h1-22,33-34H/b21-19+,22-20+
KMMFLUNAWOYAMI-FLFKKZLDSA-N
CSID:1472408, http://www.chemspider.com/Chemical-Structure.1472408.html (accessed 03:36, Jul 5, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.08 (Adapted Stein & Brown method) Melting Pt (deg C): 288.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-015 (Modified Grain method) Subcooled liquid VP: 1.71E-012 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): 0.002679 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0070966 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.66E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.718E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -16.565 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0706 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8489 (months ) Biowin4 (Primary Survey Model) : 2.9105 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5890 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5152 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): 2.28E-010 Pa (1.71E-012 mm Hg) Log Koa (Koawin est ): 21.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+004 Octanol/air (Koa) model: 1.76E+009 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 = 132.9563 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 136.1483 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.965 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.943 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec [Trans-] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.274 Days (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 : 3.212E+006 Log Koc: 6.507 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 = 2.533 (BCF = 341.4) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 6.66E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.903E+015 hours (7.929E+013 days) Half-Life from Model Lake : 2.076E+016 hours (8.65E+014 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 2.53e-006 1.91 1000 Water 4.94 1.44e+003 1000 Soil 67.1 2.88e+003 1000 Sediment 27.9 1.3e+004 0 Persistence Time: 3.92e+003 hr
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