3-(2-Ethyl-10H-phenothiazin-10-yl)-N,N,2-trimethyl-1-propanamine
CCc1ccc2c(c1)N(c3ccccc3S2)CC(C)CN(C)C
InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3
USKHCLAXJXCWMO-UHFFFAOYSA-N
CSID:64847, http://www.chemspider.com/Chemical-Structure.64847.html (accessed 20:08, Mar 28, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.58 (Adapted Stein & Brown method) Melting Pt (deg C): 169.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-007 (Modified Grain method) Subcooled liquid VP: 3.1E-006 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): 0.04931 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46302 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.68E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.799E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -7.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2363 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8932 (months ) Biowin4 (Primary Survey Model) : 2.7321 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3772 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5356 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): 0.000413 Pa (3.1E-006 mm Hg) Log Koa (Koawin est ): 13.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00726 Octanol/air (Koa) model: 6.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.208 Mackay model : 0.367 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.1013 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.185 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.288 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.741E+005 Log Koc: 5.241 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 = 3.933 (BCF = 8563) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 9.68E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.093E+006 hours (4.554E+004 days) Half-Life from Model Lake : 1.192E+007 hours (4.968E+005 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 0.00256 0.873 1000 Water 2.49 1.44e+003 1000 Soil 46.9 2.88e+003 1000 Sediment 50.6 1.3e+004 0 Persistence Time: 4.82e+003 hr
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