Try beta.chemspider
- 1 of 1 defined stereocentres
N~2~-Acetyl-N-(4-nitrophenyl)-L-leucinamide
O=C(Nc1ccc(cc1)[N+]([O-])=O)[C@@H](NC(=O)C)CC(C)C
InChI=1S/C14H19N3O4/c1-9(2)8-13(15-10(3)18)14(19)16-11-4-6-12(7-5-11)17(20)21/h4-7,9,13H,8H2,1-3H3,(H,15,18)(H,16,19)/t13-/m0/s1
SLJKQHDBYBGOMH-ZDUSSCGKSA-N
CSID:5730931, http://www.chemspider.com/Chemical-Structure.5730931.html (accessed 20:40, Apr 29, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.49 (Adapted Stein & Brown method) Melting Pt (deg C): 218.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-010 (Modified Grain method) Subcooled liquid VP: 1.25E-008 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): 124.4 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2945.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.97E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.289E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -10.487 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7232 Biowin2 (Non-Linear Model) : 0.8478 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2730 (weeks-months) Biowin4 (Primary Survey Model) : 3.7270 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1127 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4399 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): 1.67E-006 Pa (1.25E-008 mm Hg) Log Koa (Koawin est ): 12.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8 Octanol/air (Koa) model: 0.627 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.6925 E-12 cm3/molecule-sec Half-Life = 0.493 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.917 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 472 Log Koc: 2.674 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 = 0.782 (BCF = 6.048) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 7.97E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.258E+009 hours (5.242E+007 days) Half-Life from Model Lake : 1.373E+010 hours (5.719E+008 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.000814 11.8 1000 Water 24.5 900 1000 Soil 75.4 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.38e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight