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- Double-bond stereo
(3E)-2-Phenyl-3-[(2,4,5-trichlorophenyl)hydrazono]-3H-indole
Clc1cc(c(Cl)cc1Cl)N/N=C/2\c4ccccc4\N=C\2c3ccccc3
InChI=1S/C20H12Cl3N3/c21-14-10-16(23)18(11-15(14)22)25-26-20-13-8-4-5-9-17(13)24-19(20)12-6-2-1-3-7-12/h1-11,25H/b26-20+
BROWXBQFNZCGPD-LHLOQNFPSA-N
CSID:7850493, http://www.chemspider.com/Chemical-Structure.7850493.html (accessed 13:38, May 4, 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) = 7.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.45 (Adapted Stein & Brown method) Melting Pt (deg C): 210.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-010 (Modified Grain method) Subcooled liquid VP: 3.58E-008 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): 0.001052 log Kow used: 7.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00036734 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.920E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.56 (KowWin est) Log Kaw used: -7.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1376 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7159 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7785 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3710 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2023 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): 4.77E-006 Pa (3.58E-008 mm Hg) Log Koa (Koawin est ): 14.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.628 Octanol/air (Koa) model: 161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.5663 E-12 cm3/molecule-sec Half-Life = 0.925 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.097 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.652E+006 Log Koc: 6.563 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 = 4.037 (BCF = 1.089e+004) log Kow used: 7.56 (estimated) Volatilization from Water: Henry LC: 1.35E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.681E+005 hours (3.617E+004 days) Half-Life from Model Lake : 9.471E+006 hours (3.946E+005 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0204 22.2 1000 Water 0.652 4.32e+003 1000 Soil 49.3 8.64e+003 1000 Sediment 50.1 3.89e+004 0 Persistence Time: 1.34e+004 hr
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