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1-{10-[3-(4-Methyl-1-piperazinyl)propyl]-10H-phenothiazin-2-yl}-1-propanone
CCC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN4CCN(CC4)C
InChI=1S/C23H29N3OS/c1-3-21(27)18-9-10-23-20(17-18)26(19-7-4-5-8-22(19)28-23)12-6-11-25-15-13-24(2)14-16-25/h4-5,7-10,17H,3,6,11-16H2,1-2H3
PKIRPXUYFBVOFQ-UHFFFAOYSA-N
CSID:109990, http://www.chemspider.com/Chemical-Structure.109990.html (accessed 19:07, Apr 29, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.43 (Adapted Stein & Brown method) Melting Pt (deg C): 215.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-010 (Modified Grain method) Subcooled liquid VP: 1.89E-008 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): 0.5307 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.726E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -13.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0497 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5381 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3908 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2665 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9836 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): 2.52E-006 Pa (1.89E-008 mm Hg) Log Koa (Koawin est ): 18.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19 Octanol/air (Koa) model: 3.6E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 327.9592 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.482 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.736E+004 Log Koc: 4.988 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 = 1.784 (BCF = 60.82) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 3.49E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.337E+012 hours (1.39E+011 days) Half-Life from Model Lake : 3.64E+013 hours (1.517E+012 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 3.84e-008 0.783 1000 Water 3.75 4.32e+003 1000 Soil 92.6 8.64e+003 1000 Sediment 3.67 3.89e+004 0 Persistence Time: 8.39e+003 hr
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