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1-[(2-Hydroxyethyl)amino]-3-(10H-phenothiazin-10-yl)-2-propanol
c1ccc2c(c1)N(c3ccccc3S2)CC(CNCCO)O
InChI=1S/C17H20N2O2S/c20-10-9-18-11-13(21)12-19-14-5-1-3-7-16(14)22-17-8-4-2-6-15(17)19/h1-8,13,18,20-21H,9-12H2
DYMIJVHRNQRZDH-UHFFFAOYSA-N
CSID:2397219, http://www.chemspider.com/Chemical-Structure.2397219.html (accessed 02:20, May 17, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.35 (Adapted Stein & Brown method) Melting Pt (deg C): 201.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-012 (Modified Grain method) Subcooled liquid VP: 3.36E-010 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): 94.34 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9505.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.026E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -13.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8629 Biowin2 (Non-Linear Model) : 0.4105 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5895 (weeks-months) Biowin4 (Primary Survey Model) : 3.4054 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2543 Biowin6 (MITI Non-Linear Model): 0.0413 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6213 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): 4.48E-008 Pa (3.36E-010 mm Hg) Log Koa (Koawin est ): 16.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 67 Octanol/air (Koa) model: 2.59E+003 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 = 289.6411 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.588 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 : 149.1 Log Koc: 2.174 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 = 0.378 (BCF = 2.385) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 4.02E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.591E+012 hours (1.079E+011 days) Half-Life from Model Lake : 2.826E+013 hours (1.178E+012 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 1.25e-005 0.886 1000 Water 19.1 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 1.54e+003 hr
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