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10-[(1-Methyl-3-pyrrolidinyl)methyl]-10H-phenothiazine
CN1CCC(C1)CN2c3ccccc3Sc4c2cccc4
InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3
HTMIBDQKFHUPSX-UHFFFAOYSA-N
CSID:14009, http://www.chemspider.com/Chemical-Structure.14009.html (accessed 17:27, May 16, 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) = 4.87 Log Kow (Exper. database match) = 5.23 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.76 (Adapted Stein & Brown method) Melting Pt (deg C): 169.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-006 (Modified Grain method) MP (exp database): 87-88 deg C Subcooled liquid VP: 5.38E-006 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): 0.3479 log Kow used: 5.23 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4658 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.536E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (exp database) Log Kaw used: -7.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1959 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0345 (months ) Biowin4 (Primary Survey Model) : 2.8441 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1522 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4512 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): 0.000717 Pa (5.38E-006 mm Hg) Log Koa (Koawin est ): 13.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00418 Octanol/air (Koa) model: 3.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.131 Mackay model : 0.251 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.8547 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.019 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.191 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.783E+004 Log Koc: 4.831 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 = 3.327 (BCF = 2124) log Kow used: 5.23 (expkow database) Volatilization from Water: Henry LC: 2.91E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.464E+006 hours (1.443E+005 days) Half-Life from Model Lake : 3.779E+007 hours (1.575E+006 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.001 0.934 1000 Water 5.32 1.44e+003 1000 Soil 68.1 2.88e+003 1000 Sediment 26.6 1.3e+004 0 Persistence Time: 3.71e+003 hr
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