1-{3-[2-(Trifluoromethyl)-10H-phenothiazin-10-yl]propyl}-3-pyrrolidinol
c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN4CCC(C4)O
InChI=1S/C20H21F3N2OS/c21-20(22,23)14-6-7-19-17(12-14)25(16-4-1-2-5-18(16)27-19)10-3-9-24-11-8-15(26)13-24/h1-2,4-7,12,15,26H,3,8-11,13H2
VPEWGOQNZXKRFF-UHFFFAOYSA-N
CSID:143077, http://www.chemspider.com/Chemical-Structure.143077.html (accessed 20:31, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.48 (Adapted Stein & Brown method) Melting Pt (deg C): 195.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-011 (Modified Grain method) Subcooled liquid VP: 2.57E-009 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): 0.1872 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1422 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.159E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -11.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2125 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4649 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5577 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1404 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0915 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): 3.43E-007 Pa (2.57E-009 mm Hg) Log Koa (Koawin est ): 16.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.75 Octanol/air (Koa) model: 3.46E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.7039 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.869 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.981E+004 Log Koc: 4.697 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 = 3.038 (BCF = 1092) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 1.23E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.454E+009 hours (3.939E+008 days) Half-Life from Model Lake : 1.031E+011 hours (4.297E+009 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 8.2e-005 1.74 1000 Water 3.15 4.32e+003 1000 Soil 85.9 8.64e+003 1000 Sediment 10.9 3.89e+004 0 Persistence Time: 9.1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight