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2-[(4-Chlorobenzoyl)oxy]-N,N-diethylethanaminium
CC[NH+](CC)CCOC(=O)c1ccc(cc1)Cl
InChI=1S/C13H18ClNO2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3/p+1
YBWWQKVPBNGZPD-UHFFFAOYSA-O
CSID:1266906, http://www.chemspider.com/Chemical-Structure.1266906.html (accessed 16:43, Jun 14, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.32 (Adapted Stein & Brown method) Melting Pt (deg C): 90.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000138 (Modified Grain method) Subcooled liquid VP: 0.000592 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): 455.1 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 417.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-008 atm-m3/mole Group Method: 1.09E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.020E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -5.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4123 Biowin2 (Non-Linear Model) : 0.3139 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3128 (weeks-months) Biowin4 (Primary Survey Model) : 3.2544 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4477 Biowin6 (MITI Non-Linear Model): 0.2257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9061 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): 0.0789 Pa (0.000592 mm Hg) Log Koa (Koawin est ): 9.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.8E-005 Octanol/air (Koa) model: 0.000284 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00137 Mackay model : 0.00303 Octanol/air (Koa) model: 0.0222 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.6725 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.328 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0022 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1928 Log Koc: 3.285 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.597E-001 L/mol-sec Kb Half-Life at pH 8: 50.232 days Kb Half-Life at pH 7: 1.375 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.727 (BCF = 53.35) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 1.09E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.59E+004 hours (3579 days) Half-Life from Model Lake : 9.372E+005 hours (3.905E+004 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 0.0484 2.65 1000 Water 15.1 900 1000 Soil 84.4 1.8e+003 1000 Sediment 0.482 8.1e+003 0 Persistence Time: 1.38e+003 hr
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