- Double-bond stereo
N-{(Z)-[4-(Dodecyloxy)phenyl]methylene}-N-(2-methyl-2-propanyl)amine oxide
CCCCCCCCCCCCOc1ccc(cc1)/C=[N+](/C(C)(C)C)\[O-]
InChI=1S/C23H39NO2/c1-5-6-7-8-9-10-11-12-13-14-19-26-22-17-15-21(16-18-22)20-24(25)23(2,3)4/h15-18,20H,5-14,19H2,1-4H3/b24-20-
RWJHBNYQCHNHDV-GFMRDNFCSA-N
CSID:4943964, http://www.chemspider.com/Chemical-Structure.4943964.html (accessed 06:26, Mar 29, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.81 (Adapted Stein & Brown method) Melting Pt (deg C): 259.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-016 (Modified Grain method) Subcooled liquid VP: 1.49E-013 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): 0.4526 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2682e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-cationic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.322E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -11.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6313 Biowin2 (Non-Linear Model) : 0.5570 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4260 (weeks-months) Biowin4 (Primary Survey Model) : 3.5174 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4554 Biowin6 (MITI Non-Linear Model): 0.3966 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4566 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): 1.99E-011 Pa (1.49E-013 mm Hg) Log Koa (Koawin est ): 16.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E+005 Octanol/air (Koa) model: 2.64E+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 = 51.9684 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.470 Hrs 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 : 3.89E+006 Log Koc: 6.590 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 = 1.850 (BCF = 70.79) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 1.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.71E+009 hours (3.629E+008 days) Half-Life from Model Lake : 9.502E+010 hours (3.959E+009 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.129 4.94 1000 Water 12.6 900 1000 Soil 70.7 1.8e+003 1000 Sediment 16.6 8.1e+003 0 Persistence Time: 1.41e+003 hr
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