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N-{3-[4-(3-Methylbutoxy)phenyl]-3-oxopropyl}isoleucine
CCC(C)C(C(=O)O)NCCC(=O)c1ccc(cc1)OCCC(C)C
InChI=1S/C20H31NO4/c1-5-15(4)19(20(23)24)21-12-10-18(22)16-6-8-17(9-7-16)25-13-11-14(2)3/h6-9,14-15,19,21H,5,10-13H2,1-4H3,(H,23,24)
IFMZGOYCCXGBOU-UHFFFAOYSA-N
CSID:2184630, http://www.chemspider.com/Chemical-Structure.2184630.html (accessed 22:18, Apr 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.86 (Adapted Stein & Brown method) Melting Pt (deg C): 311.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-012 (Modified Grain method) Subcooled liquid VP: 4.25E-009 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): 0.7313 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.622E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -10.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.172 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9464 Biowin2 (Non-Linear Model) : 0.8312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7353 (weeks-months) Biowin4 (Primary Survey Model) : 3.8273 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3295 Biowin6 (MITI Non-Linear Model): 0.1043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0813 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): 5.67E-007 Pa (4.25E-009 mm Hg) Log Koa (Koawin est ): 13.172 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.29 Octanol/air (Koa) model: 3.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.6723 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.841 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1075 Log Koc: 3.031 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 = 0.500 (BCF = 3.162) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 2.49E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.396E+009 hours (1.832E+008 days) Half-Life from Model Lake : 4.795E+010 hours (1.998E+009 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 0.00113 1.68 1000 Water 20.1 900 1000 Soil 79.8 1.8e+003 1000 Sediment 0.098 8.1e+003 0 Persistence Time: 1.5e+003 hr
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