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- Double-bond stereo
(3E)-8-Chloro-3-(cyclohexylimino)-N,5-diphenyl-3,5-dihydro-2-phenazinamine
c1ccc(cc1)Nc\2cc-3nc4cc(ccc4n(c3c/c2=N\C5CCCCC5)c6ccccc6)Cl
InChI=1S/C30H27ClN4/c31-21-16-17-29-27(18-21)34-28-19-25(32-22-10-4-1-5-11-22)26(33-23-12-6-2-7-13-23)20-30(28)35(29)24-14-8-3-9-15-24/h1,3-5,8-11,14-20,23,32H,2,6-7,12-13H2/b33-26+
KPLQKLZCORLFAQ-MHTZHOPKSA-N
CSID:140630, http://www.chemspider.com/Chemical-Structure.140630.html (accessed 19:14, Apr 23, 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) = 8.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.64 (Adapted Stein & Brown method) Melting Pt (deg C): 257.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-013 (Modified Grain method) Subcooled liquid VP: 9.59E-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): 6.109e-005 log Kow used: 8.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3242e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Schiff Bases Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.879E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.43 (KowWin est) Log Kaw used: -8.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2253 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6217 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6694 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7302 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9774 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): 1.28E-008 Pa (9.59E-011 mm Hg) Log Koa (Koawin est ): 16.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 235 Octanol/air (Koa) model: 9.86E+003 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 = 226.7935 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.640830 E-17 cm3/molecule-sec Half-Life = 1.788 Days (at 7E11 mol/cm3) Half-Life = 42.919 Hrs 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 : 2.659E+008 Log Koc: 8.425 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 = 2.845 (BCF = 699.4) log Kow used: 8.43 (estimated) Volatilization from Water: Henry LC: 1.64E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.814E+006 hours (3.256E+005 days) Half-Life from Model Lake : 8.524E+007 hours (3.552E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00461 1.1 1000 Water 0.745 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.2 3.89e+004 0 Persistence Time: 1.08e+004 hr
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