Try beta.chemspider
alpha-Glutamylprolylprolylserine
C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCC(=O)O)N)C(=O)NC(CO)C(=O)O
InChI=1S/C18H28N4O8/c19-10(5-6-14(24)25)16(27)22-8-2-4-13(22)17(28)21-7-1-3-12(21)15(26)20-11(9-23)18(29)30/h10-13,23H,1-9,19H2,(H,20,26)(H,24,25)(H,29,30)
TWYTYKJIGDXWJW-UHFFFAOYSA-N
CSID:16621860, http://www.chemspider.com/Chemical-Structure.16621860.html (accessed 08:02, May 7, 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) = -4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 760.41 (Adapted Stein & Brown method) Melting Pt (deg C): 344.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-022 (Modified Grain method) Subcooled liquid VP: 1.01E-018 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): 8.569e+005 log Kow used: -4.61 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.72E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.507E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.61 (KowWin est) Log Kaw used: -28.401 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6320 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0034 (weeks ) Biowin4 (Primary Survey Model) : 4.7898 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5643 Biowin6 (MITI Non-Linear Model): 0.1248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0789 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.35E-016 Pa (1.01E-018 mm Hg) Log Koa (Koawin est ): 23.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+010 Octanol/air (Koa) model: 1.52E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.9889 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.126 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 329.6 Log Koc: 2.518 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: -4.61 (estimated) Volatilization from Water: Henry LC: 9.72E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.247E+027 hours (5.195E+025 days) Half-Life from Model Lake : 1.36E+028 hours (5.667E+026 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.16e-011 2.25 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight