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2-Methyl-2-propanyl 4-aminobenzoate
CC(C)(C)OC(=O)c1ccc(cc1)N
InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,12H2,1-3H3
KYORUZMJUKHKFS-UHFFFAOYSA-N
CSID:203375, http://www.chemspider.com/Chemical-Structure.203375.html (accessed 15:40, Apr 23, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.33 (Adapted Stein & Brown method) Melting Pt (deg C): 75.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000839 (Modified Grain method) Subcooled liquid VP: 0.0025 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): 249 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 439.87 mg/L 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: 2.13E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.568E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -5.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.601 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4120 Biowin2 (Non-Linear Model) : 0.6713 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5653 (weeks-months) Biowin4 (Primary Survey Model) : 3.5361 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4250 Biowin6 (MITI Non-Linear Model): 0.2900 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2245 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): 0.333 Pa (0.0025 mm Hg) Log Koa (Koawin est ): 8.601 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E-006 Octanol/air (Koa) model: 9.79E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000325 Mackay model : 0.000719 Octanol/air (Koa) model: 0.00777 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.6314 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.301 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000522 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 85.4 Log Koc: 1.931 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.152E-004 L/mol-sec Kb Half-Life at pH 8: 23.999 years Kb Half-Life at pH 7: 239.989 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.355 (BCF = 22.64) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 2.13E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.821E+004 hours (1592 days) Half-Life from Model Lake : 4.17E+005 hours (1.737E+004 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 0.0716 2.6 1000 Water 18.6 900 1000 Soil 81.1 1.8e+003 1000 Sediment 0.211 8.1e+003 0 Persistence Time: 1.19e+003 hr
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