Try beta.chemspider
- Charge
N,N-Diethyl-3-{[(4-methoxyphenyl)carbamoyl]oxy}-N-methylanilinium
CC[N+](C)(CC)c1cccc(c1)OC(=O)Nc2ccc(cc2)OC
InChI=1S/C19H24N2O3/c1-5-21(3,6-2)16-8-7-9-18(14-16)24-19(22)20-15-10-12-17(23-4)13-11-15/h7-14H,5-6H2,1-4H3/p+1
FEQYHVAHSASDAR-UHFFFAOYSA-O
CSID:361186, http://www.chemspider.com/Chemical-Structure.361186.html (accessed 04:11, May 15, 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) = 0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.54 (Adapted Stein & Brown method) Melting Pt (deg C): 246.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-012 (Modified Grain method) Subcooled liquid VP: 3.82E-010 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): 213.5 log Kow used: 0.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.089763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.066E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.32 (KowWin est) Log Kaw used: -17.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8022 Biowin2 (Non-Linear Model) : 0.8304 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3664 (weeks-months) Biowin4 (Primary Survey Model) : 3.6432 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0408 Biowin6 (MITI Non-Linear Model): 0.0435 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4534 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): 5.09E-008 Pa (3.82E-010 mm Hg) Log Koa (Koawin est ): 17.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 58.9 Octanol/air (Koa) model: 7.66E+004 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 = 57.1308 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.247 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 : 879.3 Log Koc: 2.944 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.540E+002 L/mol-sec Kb Half-Life at pH 8: 45.483 minutes Kb Half-Life at pH 7: 7.580 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.32 (estimated) Volatilization from Water: Henry LC: 1.64E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.48E+015 hours (2.7E+014 days) Half-Life from Model Lake : 7.069E+016 hours (2.945E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.68e-009 4.49 1000 Water 45.1 900 1000 Soil 54.8 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 991 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight