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N,N-Dimethyl-3-[2-(2-methyl-2-butanyl)-10H-phenothiazin-10-yl]-1-propanamine
CCC(C)(C)c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C
InChI=1S/C22H30N2S/c1-6-22(2,3)17-12-13-21-19(16-17)24(15-9-14-23(4)5)18-10-7-8-11-20(18)25-21/h7-8,10-13,16H,6,9,14-15H2,1-5H3
UXTUSHQFKSVRDW-UHFFFAOYSA-N
CSID:102386, http://www.chemspider.com/Chemical-Structure.102386.html (accessed 00:38, Apr 26, 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) = 6.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.19 (Adapted Stein & Brown method) Melting Pt (deg C): 182.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-008 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 0.005222 log Kow used: 6.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.06227 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.180E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.96 (KowWin est) Log Kaw used: -7.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0157 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6939 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6068 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1875 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6098 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): 0.000144 Pa (1.08E-006 mm Hg) Log Koa (Koawin est ): 14.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0208 Octanol/air (Koa) model: 32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.429 Mackay model : 0.625 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.9614 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.287 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.871E+005 Log Koc: 5.688 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 = 4.660 (BCF = 4.571e+004) log Kow used: 6.96 (estimated) Volatilization from Water: Henry LC: 1.71E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.447E+005 hours (2.686E+004 days) Half-Life from Model Lake : 7.033E+006 hours (2.931E+005 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.00176 0.876 1000 Water 0.75 4.32e+003 1000 Soil 47.8 8.64e+003 1000 Sediment 51.5 3.89e+004 0 Persistence Time: 1.24e+004 hr
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