Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-3-(2-Methoxy-10H-phenothiazin-10-yl)-N,2-dimethyl-1-propanamine
C[C@H](CNC)CN1c2ccccc2Sc3c1cc(cc3)OC
InChI=1S/C18H22N2OS/c1-13(11-19-2)12-20-15-6-4-5-7-17(15)22-18-9-8-14(21-3)10-16(18)20/h4-10,13,19H,11-12H2,1-3H3/t13-/m1/s1
CIDGBRQEYYPJEM-CYBMUJFWSA-N
CSID:148636, http://www.chemspider.com/Chemical-Structure.148636.html (accessed 22:13, Apr 23, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.84 (Adapted Stein & Brown method) Melting Pt (deg C): 172.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.53E-008 (Modified Grain method) Subcooled liquid VP: 3.23E-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): 0.5787 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.814E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -9.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6783 Biowin2 (Non-Linear Model) : 0.4204 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2158 (months ) Biowin4 (Primary Survey Model) : 3.2265 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0273 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9041 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): 0.000431 Pa (3.23E-006 mm Hg) Log Koa (Koawin est ): 13.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00697 Octanol/air (Koa) model: 23.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.201 Mackay model : 0.358 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.5648 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.595 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.41E+004 Log Koc: 4.533 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 = 3.033 (BCF = 1078) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 1.78E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.833E+007 hours (2.43E+006 days) Half-Life from Model Lake : 6.363E+008 hours (2.651E+007 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 9.59e-005 0.887 1000 Water 6.72 1.44e+003 1000 Soil 78.6 2.88e+003 1000 Sediment 14.7 1.3e+004 0 Persistence Time: 3.33e+003 hr
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