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2-(Diethylamino)ethyl cyclopentyl(hydroxy)2-thienylacetate
CCN(CC)CCOC(=O)C(c1cccs1)(C2CCCC2)O
InChI=1S/C17H27NO3S/c1-3-18(4-2)11-12-21-16(19)17(20,14-8-5-6-9-14)15-10-7-13-22-15/h7,10,13-14,20H,3-6,8-9,11-12H2,1-2H3
ASXBIKGZCPZCAN-UHFFFAOYSA-N
CSID:141215, http://www.chemspider.com/Chemical-Structure.141215.html (accessed 19:55, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.31 (Adapted Stein & Brown method) Melting Pt (deg C): 152.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-009 (Modified Grain method) Subcooled liquid VP: 1.13E-007 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): 231.4 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1748.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Alcohols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.059E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -6.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3776 Biowin2 (Non-Linear Model) : 0.1855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1532 (months ) Biowin4 (Primary Survey Model) : 3.1657 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3849 Biowin6 (MITI Non-Linear Model): 0.1267 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1832 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): 1.51E-005 Pa (1.13E-007 mm Hg) Log Koa (Koawin est ): 10.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.199 Octanol/air (Koa) model: 0.00248 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.878 Mackay model : 0.941 Octanol/air (Koa) model: 0.166 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.1203 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.002 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1179 Log Koc: 3.071 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.552E-004 L/mol-sec Kb Half-Life at pH 8: 61.829 years Kb Half-Life at pH 7: 618.289 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.629 (BCF = 42.52) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 2.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.175E+005 hours (1.74E+004 days) Half-Life from Model Lake : 4.555E+006 hours (1.898E+005 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 0.038 2 1000 Water 14 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 0.368 1.3e+004 0 Persistence Time: 1.82e+003 hr
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