- 2 of 2 defined stereocentres
L-Prolyl-L-arginine
C1C[C@H](NC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChI=1S/C11H21N5O3/c12-11(13)15-6-2-4-8(10(18)19)16-9(17)7-3-1-5-14-7/h7-8,14H,1-6H2,(H,16,17)(H,18,19)(H4,12,13,15)/t7-,8-/m0/s1
HMNSRTLZAJHSIK-YUMQZZPRSA-N
CSID:133096, http://www.chemspider.com/Chemical-Structure.133096.html (accessed 05:48, Mar 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) = -1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.18 (Adapted Stein & Brown method) Melting Pt (deg C): 311.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-012 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 1.241e+004 log Kow used: -1.35 (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 : 2.08E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.818E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.35 (KowWin est) Log Kaw used: -21.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.720 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0550 Biowin2 (Non-Linear Model) : 0.9734 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9344 (weeks ) Biowin4 (Primary Survey Model) : 4.0906 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4152 Biowin6 (MITI Non-Linear Model): 0.1416 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2238 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): 5.24E-007 Pa (3.93E-009 mm Hg) Log Koa (Koawin est ): 19.720 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.73 Octanol/air (Koa) model: 1.29E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.5941 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.894 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 : 168.7 Log Koc: 2.227 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: -1.35 (estimated) Volatilization from Water: Henry LC: 2.08E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.637E+019 hours (1.932E+018 days) Half-Life from Model Lake : 5.058E+020 hours (2.108E+019 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 2.72e-013 1.79 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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