Try beta.chemspider
- 4 of 4 defined stereocentres
N~5~-(Diaminomethylene)-L-ornithyl-D-allothreonyl-L-phenylalanine
C[C@H]([C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)O
InChI=1S/C19H30N6O5/c1-11(26)15(25-16(27)13(20)8-5-9-23-19(21)22)17(28)24-14(18(29)30)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-15,26H,5,8-10,20H2,1H3,(H,24,28)(H,25,27)(H,29,30)(H4,21,22,23)/t11-,13+,14+,15-/m1/s1
MOGMYRUNTKYZFB-UQOMUDLDSA-N
CSID:2339948, http://www.chemspider.com/Chemical-Structure.2339948.html (accessed 04:36, May 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) = -0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 751.84 (Adapted Stein & Brown method) Melting Pt (deg C): 343.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.53E-022 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 691.6 log Kow used: -0.94 (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 : 8.88E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.641E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.94 (KowWin est) Log Kaw used: -28.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5347 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6533 (weeks-months) Biowin4 (Primary Survey Model) : 4.1437 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0154 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8486 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): 2.57E-016 Pa (1.93E-018 mm Hg) Log Koa (Koawin est ): 27.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+010 Octanol/air (Koa) model: 7.76E+014 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 = 145.6633 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.881 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 : 410.2 Log Koc: 2.613 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: -0.94 (estimated) Volatilization from Water: Henry LC: 8.88E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.355E+027 hours (5.647E+025 days) Half-Life from Model Lake : 1.478E+028 hours (6.16E+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 1.74e-011 1.76 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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