Try beta.chemspider
- 1 of 1 defined stereocentres
N~2~-(2,2-Dimethylpropanoyl)-N-[(isopropylamino)acetyl]-L-alaninamide
C[C@@H](C(=O)NC(=O)CNC(C)C)NC(=O)C(C)(C)C
InChI=1S/C13H25N3O3/c1-8(2)14-7-10(17)16-11(18)9(3)15-12(19)13(4,5)6/h8-9,14H,7H2,1-6H3,(H,15,19)(H,16,17,18)/t9-/m0/s1
ALFQJSKVMAGOFK-VIFPVBQESA-N
CSID:4589254, http://www.chemspider.com/Chemical-Structure.4589254.html (accessed 21:53, 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) = 0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.01 (Adapted Stein & Brown method) Melting Pt (deg C): 230.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-011 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 820.8 log Kow used: 0.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.43E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.961E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.03 (KowWin est) Log Kaw used: -12.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7984 Biowin2 (Non-Linear Model) : 0.7744 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3576 (weeks-months) Biowin4 (Primary Survey Model) : 3.5515 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0829 Biowin6 (MITI Non-Linear Model): 0.0187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6719 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): 3.95E-007 Pa (2.96E-009 mm Hg) Log Koa (Koawin est ): 12.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.6 Octanol/air (Koa) model: 0.682 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.9783 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.200 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1469 Log Koc: 3.167 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: 0.03 (estimated) Volatilization from Water: Henry LC: 9.43E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.023E+011 hours (4.262E+009 days) Half-Life from Model Lake : 1.116E+012 hours (4.649E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.01e-005 2.4 1000 Water 45.7 900 1000 Soil 54.2 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 982 hr
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