Try beta.chemspider
- 2 of 2 defined stereocentres
N~5~-(Diaminomethylene)-L-ornithyl-L-phenylalaninamide
c1ccc(cc1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)N
InChI=1S/C15H24N6O2/c16-11(7-4-8-20-15(18)19)14(23)21-12(13(17)22)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H2,17,22)(H,21,23)(H4,18,19,20)/t11-,12-/m0/s1
CQZWLVDDIOZTJI-RYUDHWBXSA-N
CSID:108975, http://www.chemspider.com/Chemical-Structure.108975.html (accessed 13:20, Apr 25, 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) = -1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.96 (Adapted Stein & Brown method) Melting Pt (deg C): 249.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.45E-013 (Modified Grain method) Subcooled liquid VP: 2.6E-010 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): 7915 log Kow used: -1.45 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.23E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.033E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.45 (KowWin est) Log Kaw used: -20.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3519 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3543 (weeks-months) Biowin4 (Primary Survey Model) : 3.7760 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0778 Biowin6 (MITI Non-Linear Model): 0.0248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7569 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): 3.47E-008 Pa (2.6E-010 mm Hg) Log Koa (Koawin est ): 19.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 86.5 Octanol/air (Koa) model: 5.04E+006 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 = 110.0112 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.167 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 : 1.987E+004 Log Koc: 4.298 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: -1.45 (estimated) Volatilization from Water: Henry LC: 4.23E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.478E+019 hours (1.032E+018 days) Half-Life from Model Lake : 2.703E+020 hours (1.126E+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 3.4e-012 2.33 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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