2-(Benzylamino)-1-(2-chloro-10H-phenothiazin-10-yl)ethanone
c1ccc(cc1)CNCC(=O)N2c3ccccc3Sc4c2cc(cc4)Cl
InChI=1S/C21H17ClN2OS/c22-16-10-11-20-18(12-16)24(17-8-4-5-9-19(17)26-20)21(25)14-23-13-15-6-2-1-3-7-15/h1-12,23H,13-14H2
SYFJSJZFNCQBDL-UHFFFAOYSA-N
CSID:948696, http://www.chemspider.com/Chemical-Structure.948696.html (accessed 22:31, Apr 19, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.21 (Adapted Stein & Brown method) Melting Pt (deg C): 219.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.4E-011 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 1.58 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8956 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.982E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -10.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9469 Biowin2 (Non-Linear Model) : 0.7937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1765 (months ) Biowin4 (Primary Survey Model) : 3.4512 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1738 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4118 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): 1.51E-006 Pa (1.13E-008 mm Hg) Log Koa (Koawin est ): 14.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99 Octanol/air (Koa) model: 39.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.1844 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.768 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.619E+005 Log Koc: 5.209 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 = 2.370 (BCF = 234.6) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 1.5E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.618E+008 hours (3.174E+007 days) Half-Life from Model Lake : 8.31E+009 hours (3.463E+008 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.000786 1.51 1000 Water 8.59 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.52 1.3e+004 0 Persistence Time: 2.88e+003 hr
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