Try beta.chemspider
Isobutyl 4-aminobenzoate
CC(C)COC(=O)c1ccc(cc1)N
InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7,12H2,1-2H3
PUYOAVGNCWPANW-UHFFFAOYSA-N
CSID:6908, http://www.chemspider.com/Chemical-Structure.6908.html (accessed 07:23, Apr 25, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.20 (Adapted Stein & Brown method) Melting Pt (deg C): 76.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000782 (Modified Grain method) MP (exp database): 64.5 deg C Subcooled liquid VP: 0.00183 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): 231.3 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 220 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 299.51 mg/L Wat Sol (Exper. database match) = 220.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-008 atm-m3/mole Group Method: 2.39E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.597E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -5.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5960 Biowin2 (Non-Linear Model) : 0.9196 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7774 (weeks ) Biowin4 (Primary Survey Model) : 3.6895 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3557 Biowin6 (MITI Non-Linear Model): 0.2721 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0494 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): 0.244 Pa (0.00183 mm Hg) Log Koa (Koawin est ): 8.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E-005 Octanol/air (Koa) model: 0.000107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000444 Mackay model : 0.000983 Octanol/air (Koa) model: 0.00852 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.3573 E-12 cm3/molecule-sec Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.261 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000713 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 110.4 Log Koc: 2.043 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.308E-003 L/mol-sec Kb Half-Life at pH 8: 16.795 years Kb Half-Life at pH 7: 167.955 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.384 (BCF = 24.2) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 2.39E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.406E+004 hours (1419 days) Half-Life from Model Lake : 3.716E+005 hours (1.548E+004 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 0.251 6.52 1000 Water 21.1 360 1000 Soil 78.4 720 1000 Sediment 0.209 3.24e+003 0 Persistence Time: 600 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight