Try beta.chemspider
3-(Diethylamino)-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]-1-propanone
CCN(CC)CCC(=O)N1c2ccccc2Sc3c1cc(cc3)C(F)(F)F
InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3
VHEOUJNDDFHPGJ-UHFFFAOYSA-N
CSID:141910, http://www.chemspider.com/Chemical-Structure.141910.html (accessed 15:01, Apr 26, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.48 (Adapted Stein & Brown method) Melting Pt (deg C): 192.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.55E-009 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 0.08941 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.97363 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.47E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.222E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -9.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0442 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5055 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9217 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1114 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5298 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): 4.27E-005 Pa (3.2E-007 mm Hg) Log Koa (Koawin est ): 13.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0703 Octanol/air (Koa) model: 7.96 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.717 Mackay model : 0.849 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.3922 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.091 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.111E+005 Log Koc: 5.493 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 = 2.419 (BCF = 262.3) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 8.47E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.373E+008 hours (5.72E+006 days) Half-Life from Model Lake : 1.498E+009 hours (6.24E+007 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 6.44e-005 4.18 1000 Water 4 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 1.96 3.89e+004 0 Persistence Time: 8.15e+003 hr
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