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N,N-Dimethyl-3-[2-(2-methyl-2-propanyl)-10H-phenothiazin-10-yl]-1-propanamine
CC(C)(C)c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C
InChI=1S/C21H28N2S/c1-21(2,3)16-11-12-20-18(15-16)23(14-8-13-22(4)5)17-9-6-7-10-19(17)24-20/h6-7,9-12,15H,8,13-14H2,1-5H3
JZKRDKPQHYENMJ-UHFFFAOYSA-N
CSID:102377, http://www.chemspider.com/Chemical-Structure.102377.html (accessed 14:46, 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) = 6.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.58 (Adapted Stein & Brown method) Melting Pt (deg C): 177.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.45E-008 (Modified Grain method) Subcooled liquid VP: 2.09E-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): 0.01666 log Kow used: 6.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20595 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.466E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.47 (KowWin est) Log Kaw used: -7.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0090 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7249 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6270 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1952 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6358 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): 0.000279 Pa (2.09E-006 mm Hg) Log Koa (Koawin est ): 13.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0108 Octanol/air (Koa) model: 13.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.28 Mackay model : 0.463 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.8125 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.391 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.371 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.452E+005 Log Koc: 5.389 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 = 4.282 (BCF = 1.913e+004) log Kow used: 6.47 (estimated) Volatilization from Water: Henry LC: 1.28E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.441E+005 hours (3.517E+004 days) Half-Life from Model Lake : 9.208E+006 hours (3.837E+005 days) Removal In Wastewater Treatment: Total removal: 93.39 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.62 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 0.00129 0.88 1000 Water 0.897 4.32e+003 1000 Soil 51.6 8.64e+003 1000 Sediment 47.5 3.89e+004 0 Persistence Time: 1.25e+004 hr
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