1-(Cyclohexylamino)-2-propanyl benzoate
CC(CNC1CCCCC1)OC(=O)c2ccccc2
InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3
DKLKMKYDWHYZTD-UHFFFAOYSA-N
CSID:10315, http://www.chemspider.com/Chemical-Structure.10315.html (accessed 09:31, Apr 18, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.57 (Adapted Stein & Brown method) Melting Pt (deg C): 100.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-005 (Modified Grain method) Subcooled liquid VP: 0.000143 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): 79.67 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 517.57 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 : 2.51E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.140E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -5.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0792 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8082 (weeks ) Biowin4 (Primary Survey Model) : 3.7478 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4629 Biowin6 (MITI Non-Linear Model): 0.2984 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1462 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): 0.0191 Pa (0.000143 mm Hg) Log Koa (Koawin est ): 9.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000157 Octanol/air (Koa) model: 0.00239 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00565 Mackay model : 0.0124 Octanol/air (Koa) model: 0.161 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.8077 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.128 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00904 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1945 Log Koc: 3.289 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.381 (BCF = 240.5) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 2.51E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.771E+004 hours (1571 days) Half-Life from Model Lake : 4.115E+005 hours (1.715E+004 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 0.145 2.26 1000 Water 21 360 1000 Soil 76.2 720 1000 Sediment 2.68 3.24e+003 0 Persistence Time: 551 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight