10-[3-(Dimethylamino)-2-methylpropyl]-10H-phenothiazine-2-carbonitrile
CC(CN1c2ccccc2Sc3c1cc(cc3)C#N)CN(C)C
InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3
SLFGIOIONGJGRT-UHFFFAOYSA-N
CSID:56597, http://www.chemspider.com/Chemical-Structure.56597.html (accessed 21:06, Nov 30, 2023)
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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.17 (Adapted Stein & Brown method) Melting Pt (deg C): 185.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-008 (Modified Grain method) Subcooled liquid VP: 8.14E-007 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): 0.5244 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5644 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.404E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -9.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.114 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4900 Biowin2 (Non-Linear Model) : 0.2000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8924 (months ) Biowin4 (Primary Survey Model) : 2.7399 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2412 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3342 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): 0.000109 Pa (8.14E-007 mm Hg) Log Koa (Koawin est ): 14.114 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0276 Octanol/air (Koa) model: 31.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.5 Mackay model : 0.689 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.7898 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.659 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.301E+004 Log Koc: 4.519 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 = 2.784 (BCF = 608.5) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 6.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.65E+008 hours (6.877E+006 days) Half-Life from Model Lake : 1.8E+009 hours (7.502E+007 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 6.58e-005 1.32 1000 Water 7.62 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 8.06 1.3e+004 0 Persistence Time: 3.11e+003 hr
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