Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
1-(2-Oxo-2-{[(2R)-3-oxo-1-phenyl-2-butanyl]amino}ethyl)azocanium
CC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+]2CCCCCCC2
InChI=1S/C19H28N2O2/c1-16(22)18(14-17-10-6-5-7-11-17)20-19(23)15-21-12-8-3-2-4-9-13-21/h5-7,10-11,18H,2-4,8-9,12-15H2,1H3,(H,20,23)/p+1/t18-/m1/s1
ZPUJECNISXLLLR-GOSISDBHSA-O
CSID:1861950, http://www.chemspider.com/Chemical-Structure.1861950.html (accessed 05:42, Jun 6, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.47 (Adapted Stein & Brown method) Melting Pt (deg C): 200.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-009 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 23.37 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.36E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.225E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -10.585 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7914 Biowin2 (Non-Linear Model) : 0.7123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1155 (months ) Biowin4 (Primary Survey Model) : 3.2228 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0529 Biowin6 (MITI Non-Linear Model): 0.0374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6388 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): 1.71E-005 Pa (1.28E-007 mm Hg) Log Koa (Koawin est ): 13.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.176 Octanol/air (Koa) model: 11.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.864 Mackay model : 0.934 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.3752 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.049 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9891 Log Koc: 3.995 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 = 1.666 (BCF = 46.33) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 6.36E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.638E+009 hours (6.823E+007 days) Half-Life from Model Lake : 1.786E+010 hours (7.444E+008 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 3.26e-005 2.1 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.308 1.3e+004 0 Persistence Time: 2.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight