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10-[2-(1-Methyl-1-oxido-2-piperidinyl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine
C[N+]1(CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC)[O-]
InChI=1S/C21H26N2OS2/c1-23(24)14-6-5-7-16(23)12-13-22-18-8-3-4-9-20(18)26-21-11-10-17(25-2)15-19(21)22/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
IDYOECPECKJFRF-UHFFFAOYSA-N
CSID:111156, http://www.chemspider.com/Chemical-Structure.111156.html (accessed 23:03, Apr 25, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.00 (Adapted Stein & Brown method) Melting Pt (deg C): 294.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-019 (Modified Grain method) Subcooled liquid VP: 6.01E-016 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): 0.3624 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0035746 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.500E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -19.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3578 Biowin2 (Non-Linear Model) : 0.0089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0879 (months ) Biowin4 (Primary Survey Model) : 3.0006 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2865 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8923 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): 8.01E-014 Pa (6.01E-016 mm Hg) Log Koa (Koawin est ): 22.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74E+007 Octanol/air (Koa) model: 9.44E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.6416 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.007 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.095E+006 Log Koc: 6.039 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 = 0.500 (BCF = 3.162) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.56E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.389E+017 hours (3.079E+016 days) Half-Life from Model Lake : 8.06E+018 hours (3.359E+017 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 2.45e-005 1 1000 Water 9.42 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.615 1.3e+004 0 Persistence Time: 2.8e+003 hr
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