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2-Chloro-10-[3-(dimethylammonio)propyl]-10H-phenothiazin-10-ium
C[NH+](C)CCC[NH+]1c2ccccc2Sc3c1cc(cc3)Cl
InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/p+2
ZPEIMTDSQAKGNT-UHFFFAOYSA-P
CSID:21240218, http://www.chemspider.com/Chemical-Structure.21240218.html (accessed 13:45, 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) = 5.20 Log Kow (Exper. database match) = 5.41 Exper. Ref: Avdeef,A (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.46 (Adapted Stein & Brown method) Melting Pt (deg C): 167.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.17E-006 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 200-205 @ 0.8 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1804 log Kow used: 5.41 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.55 mg/L (24 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1806 mg/L Wat Sol (Exper. database match) = 2.55 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.202E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (exp database) Log Kaw used: -7.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0028 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7783 (months ) Biowin4 (Primary Survey Model) : 2.6463 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1934 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4651 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): 0.000689 Pa (5.17E-006 mm Hg) Log Koa (Koawin est ): 13.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00435 Octanol/air (Koa) model: 4.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.136 Mackay model : 0.258 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.6354 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.564E+004 Log Koc: 4.745 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 = 3.466 (BCF = 2922) log Kow used: 5.41 (expkow database) Volatilization from Water: Henry LC: 3.69E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.833E+006 hours (1.181E+005 days) Half-Life from Model Lake : 3.091E+007 hours (1.288E+006 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.00115 1.05 1000 Water 4.53 1.44e+003 1000 Soil 62.9 2.88e+003 1000 Sediment 32.6 1.3e+004 0 Persistence Time: 4e+003 hr
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