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2-(Diethylamino)ethyl 1-phenylcyclopentanecarboxylate
CCN(CC)CCOC(=O)C1(CCCC1)c2ccccc2
InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3
OFAIGZWCDGNZGT-UHFFFAOYSA-N
CSID:6228, http://www.chemspider.com/Chemical-Structure.6228.html (accessed 07:30, Apr 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.17 (Adapted Stein & Brown method) Melting Pt (deg C): 116.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.88E-006 (Modified Grain method) BP (exp database): 113.5 @ 0.07 mm Hg deg C Subcooled liquid VP: 7.16E-005 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): 20.63 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.889 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 : 2.25E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.639E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -6.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5228 Biowin2 (Non-Linear Model) : 0.6967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2549 (weeks-months) Biowin4 (Primary Survey Model) : 3.2226 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4961 Biowin6 (MITI Non-Linear Model): 0.3728 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1954 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): 0.00955 Pa (7.16E-005 mm Hg) Log Koa (Koawin est ): 10.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000314 Octanol/air (Koa) model: 0.00843 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0112 Mackay model : 0.0245 Octanol/air (Koa) model: 0.403 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.1423 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.232 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.393E+004 Log Koc: 4.379 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.719E-002 L/mol-sec Kb Half-Life at pH 8: 119.394 days Kb Half-Life at pH 7: 3.269 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.766 (BCF = 583.3) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 2.25E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.427E+004 hours (1845 days) Half-Life from Model Lake : 4.831E+005 hours (2.013E+004 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.059 2.46 1000 Water 13.2 900 1000 Soil 76.8 1.8e+003 1000 Sediment 9.93 8.1e+003 0 Persistence Time: 1.4e+003 hr
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