- 1 of 1 defined stereocentres
(2R)-N-Hydroxy-2-(4-isobutylphenyl)propanamide
C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)NO
InChI=1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)/t10-/m1/s1
BYPIURIATSUHDW-SNVBAGLBSA-N
CSID:9633537, http://www.chemspider.com/Chemical-Structure.9633537.html (accessed 14:58, Mar 28, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.95 (Adapted Stein & Brown method) Melting Pt (deg C): 152.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.15E-009 (Modified Grain method) Subcooled liquid VP: 1.62E-007 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): 141.4 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 200 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 709.96 mg/L Wat Sol (Exper. database match) = 200.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.678E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -9.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7515 Biowin2 (Non-Linear Model) : 0.7351 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5604 (weeks-months) Biowin4 (Primary Survey Model) : 3.3914 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0282 Biowin6 (MITI Non-Linear Model): 0.0360 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1534 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): 2.16E-005 Pa (1.62E-007 mm Hg) Log Koa (Koawin est ): 12.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.139 Octanol/air (Koa) model: 0.597 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.834 Mackay model : 0.917 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.1854 E-12 cm3/molecule-sec Half-Life = 0.622 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.469 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6636 Log Koc: 3.822 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 = 1.445 (BCF = 27.89) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 6.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.405E+008 hours (5.853E+006 days) Half-Life from Model Lake : 1.533E+009 hours (6.385E+007 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 0.000344 14.9 1000 Water 13.8 900 1000 Soil 86 1.8e+003 1000 Sediment 0.2 8.1e+003 0 Persistence Time: 1.74e+003 hr
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