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- 3 of 3 defined stereocentres
N-Methyl-L-phenylalanyl-L-prolyl-N~5~-(diaminomethylene)-L-ornithine
CN[C@@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI=1S/C21H32N6O4/c1-24-16(13-14-7-3-2-4-8-14)19(29)27-12-6-10-17(27)18(28)26-15(20(30)31)9-5-11-25-21(22)23/h2-4,7-8,15-17,24H,5-6,9-13H2,1H3,(H,26,28)(H,30,31)(H4,22,23,25)/t15-,16-,17-/m0/s1
LVCPRLFCRFDKSQ-ULQDDVLXSA-N
CSID:117427, http://www.chemspider.com/Chemical-Structure.117427.html (accessed 22:27, Apr 26, 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) = -0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.79 (Adapted Stein & Brown method) Melting Pt (deg C): 336.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-017 (Modified Grain method) Subcooled liquid VP: 1.41E-013 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): 270.9 log Kow used: -0.54 (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 : 5.16E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.571E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.54 (KowWin est) Log Kaw used: -23.676 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3712 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4711 (weeks-months) Biowin4 (Primary Survey Model) : 3.9998 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0026 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9703 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): 1.88E-011 Pa (1.41E-013 mm Hg) Log Koa (Koawin est ): 23.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+005 Octanol/air (Koa) model: 3.36E+010 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 = 175.2110 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.733 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 : 1.841E+004 Log Koc: 4.265 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: -0.54 (estimated) Volatilization from Water: Henry LC: 5.16E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.36E+022 hours (9.832E+020 days) Half-Life from Model Lake : 2.574E+023 hours (1.073E+022 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 1.32e-011 1.47 1000 Water 46.3 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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