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(1-{2-[(2-Isopropylphenyl)amino]-2-oxoethyl}cyclopentyl)acetate
CC(C)c1ccccc1NC(=O)CC2(CCCC2)CC(=O)[O-]
InChI=1S/C18H25NO3/c1-13(2)14-7-3-4-8-15(14)19-16(20)11-18(12-17(21)22)9-5-6-10-18/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,19,20)(H,21,22)/p-1
KFKMWCBMEIBPDD-UHFFFAOYSA-M
CSID:1754414, http://www.chemspider.com/Chemical-Structure.1754414.html (accessed 05:15, Jun 1, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.79 (Adapted Stein & Brown method) Melting Pt (deg C): 205.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.75E-010 (Modified Grain method) Subcooled liquid VP: 7.04E-008 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): 4.777 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.721 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.312E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -11.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7567 Biowin2 (Non-Linear Model) : 0.7086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5521 (weeks-months) Biowin4 (Primary Survey Model) : 3.7790 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3866 Biowin6 (MITI Non-Linear Model): 0.2267 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9296 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): 9.39E-006 Pa (7.04E-008 mm Hg) Log Koa (Koawin est ): 15.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.32 Octanol/air (Koa) model: 261 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.0769 E-12 cm3/molecule-sec Half-Life = 0.463 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.562 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 665.2 Log Koc: 2.823 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 2.15E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.743E+009 hours (1.976E+008 days) Half-Life from Model Lake : 5.175E+010 hours (2.156E+009 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 2.81e-005 11.1 1000 Water 11 900 1000 Soil 86.6 1.8e+003 1000 Sediment 2.41 8.1e+003 0 Persistence Time: 1.89e+003 hr
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