Try beta.chemspider
10-{3-[4-(2-Hydroxyethyl)-1-piperidinyl]propyl}-N,N-dimethyl-10H-phenothiazine-2-sulfonamide
CN(C)S(=O)(=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN4CCC(CC4)CCO
InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3
JOMHSQGEWSNUKU-UHFFFAOYSA-N
CSID:56598, http://www.chemspider.com/Chemical-Structure.56598.html (accessed 00:03, Apr 24, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.38 (Adapted Stein & Brown method) Melting Pt (deg C): 266.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-016 (Modified Grain method) Subcooled liquid VP: 4.8E-014 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): 0.1362 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6183 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.963E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -15.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2693 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7984 (months ) Biowin4 (Primary Survey Model) : 2.7149 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3147 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3187 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): 6.4E-012 Pa (4.8E-014 mm Hg) Log Koa (Koawin est ): 19.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.69E+005 Octanol/air (Koa) model: 1.26E+007 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 = 233.9399 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.549 Hrs 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 : 7.384E+004 Log Koc: 4.868 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 = 2.053 (BCF = 113) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 1.25E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.022E+014 hours (4.256E+012 days) Half-Life from Model Lake : 1.114E+015 hours (4.643E+013 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.00178 1.1 1000 Water 8.11 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 6.64 1.3e+004 0 Persistence Time: 2.93e+003 hr
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