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2-[2-(1-Hydroxycyclopentyl)(phenyl)acetoxy]-N,N,N-trimethylethanaminium
C[N+](C)(C)CCOC(=O)C(c1ccccc1)C2(CCCC2)O
InChI=1S/C18H28NO3/c1-19(2,3)13-14-22-17(20)16(15-9-5-4-6-10-15)18(21)11-7-8-12-18/h4-6,9-10,16,21H,7-8,11-14H2,1-3H3/q+1
ORQOLTMIVNWOPH-UHFFFAOYSA-N
CSID:372803, http://www.chemspider.com/Chemical-Structure.372803.html (accessed 01:44, Jul 9, 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) = -1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.93 (Adapted Stein & Brown method) Melting Pt (deg C): 230.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-014 (Modified Grain method) Subcooled liquid VP: 1.27E-011 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): 8.852e+004 log Kow used: -1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.508 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.08E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.603E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.05 (KowWin est) Log Kaw used: -17.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7747 Biowin2 (Non-Linear Model) : 0.9674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3973 (weeks-months) Biowin4 (Primary Survey Model) : 3.4175 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4129 Biowin6 (MITI Non-Linear Model): 0.3790 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7711 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): 1.69E-009 Pa (1.27E-011 mm Hg) Log Koa (Koawin est ): 16.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+003 Octanol/air (Koa) model: 7.55E+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 = 30.7644 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.172 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 : 609.2 Log Koc: 2.785 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.999E-003 L/mol-sec Kb Half-Life at pH 8: 2.441 years Kb Half-Life at pH 7: 24.406 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.05 (estimated) Volatilization from Water: Henry LC: 7.08E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.448E+016 hours (6.032E+014 days) Half-Life from Model Lake : 1.579E+017 hours (6.58E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.05e-007 8.34 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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