- Double-bond stereo
(1E,2E,1'E,2'E)-N,N'-(Sulfonyldi-4,1-phenylene)bis(3-phenyl-2-propen-1-imine)
c1ccc(cc1)/C=C/C=N/c2ccc(cc2)S(=O)(=O)c3ccc(cc3)/N=C/C=C/c4ccccc4
InChI=1S/C30H24N2O2S/c33-35(34,29-19-15-27(16-20-29)31-23-7-13-25-9-3-1-4-10-25)30-21-17-28(18-22-30)32-24-8-14-26-11-5-2-6-12-26/h1-24H/b13-7+,14-8+,31-23+,32-24+
ZWGKBUDLJLCNEH-GXTDLMGOSA-N
CSID:4725614, http://www.chemspider.com/Chemical-Structure.4725614.html (accessed 01:57, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.51 (Adapted Stein & Brown method) Melting Pt (deg C): 274.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-014 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 0.002534 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0687e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.41E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.925E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -8.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7768 Biowin2 (Non-Linear Model) : 0.4599 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1900 (months ) Biowin4 (Primary Survey Model) : 3.1699 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6344 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0711 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): 1.47E-009 Pa (1.1E-011 mm Hg) Log Koa (Koawin est ): 15.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+003 Octanol/air (Koa) model: 494 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 = 121.2609 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 136.4609 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.058 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.941 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 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 : 5.323E+008 Log Koc: 8.726 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 = 4.350 (BCF = 2.238e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 4.41E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.898E+007 hours (1.208E+006 days) Half-Life from Model Lake : 3.162E+008 hours (1.317E+007 days) Removal In Wastewater Treatment: Total removal: 93.51 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 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 0.0106 1.03 1000 Water 1.87 1.44e+003 1000 Soil 32.6 2.88e+003 1000 Sediment 65.5 1.3e+004 0 Persistence Time: 4.41e+003 hr
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