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2-(Isobutylamino)-2-methylpropyl benzoate
CC(C)CNC(C)(C)COC(=O)c1ccccc1
InChI=1S/C15H23NO2/c1-12(2)10-16-15(3,4)11-18-14(17)13-8-6-5-7-9-13/h5-9,12,16H,10-11H2,1-4H3
YGSFZBYOMFZJPV-UHFFFAOYSA-N
CSID:24619, http://www.chemspider.com/Chemical-Structure.24619.html (accessed 15:00, Apr 26, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.10 (Adapted Stein & Brown method) Melting Pt (deg C): 83.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000206 (Modified Grain method) Subcooled liquid VP: 0.000743 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): 210.8 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 628.13 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 : 4.29E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.206E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -5.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9010 Biowin2 (Non-Linear Model) : 0.9913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6227 (weeks-months) Biowin4 (Primary Survey Model) : 3.6117 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5058 Biowin6 (MITI Non-Linear Model): 0.3374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1599 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): 0.0991 Pa (0.000743 mm Hg) Log Koa (Koawin est ): 9.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.03E-005 Octanol/air (Koa) model: 0.000545 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00109 Mackay model : 0.00242 Octanol/air (Koa) model: 0.0417 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.2078 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.620 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00175 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3432 Log Koc: 3.535 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.249E-002 L/mol-sec Kb Half-Life at pH 8: 1.759 years Kb Half-Life at pH 7: 17.587 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.061 (BCF = 115) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 4.29E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.155E+004 hours (898 days) Half-Life from Model Lake : 2.353E+005 hours (9802 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.0961 3.24 1000 Water 15.9 900 1000 Soil 82.5 1.8e+003 1000 Sediment 1.43 8.1e+003 0 Persistence Time: 1.22e+003 hr
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