Try beta.chemspider
- 3 of 3 defined stereocentres
N~5~-(Diaminomethylene)-L-ornithyl-L-tyrosyl-L-aspartic acid
c1cc(ccc1C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)O
InChI=1S/C19H28N6O7/c20-12(2-1-7-23-19(21)22)16(29)24-13(8-10-3-5-11(26)6-4-10)17(30)25-14(18(31)32)9-15(27)28/h3-6,12-14,26H,1-2,7-9,20H2,(H,24,29)(H,25,30)(H,27,28)(H,31,32)(H4,21,22,23)/t12-,13-,14-/m0/s1
AOJYORNRFWWEIV-IHRRRGAJSA-N
CSID:115936, http://www.chemspider.com/Chemical-Structure.115936.html (accessed 17:18, 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) = -2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 824.81 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-022 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 5.481e+004 log Kow used: -2.71 (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 Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-035 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.487E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.71 (KowWin est) Log Kaw used: -33.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4221 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8260 (weeks ) Biowin4 (Primary Survey Model) : 4.3914 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1020 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5652 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): 2.2E-016 Pa (1.65E-018 mm Hg) Log Koa (Koawin est ): 30.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+010 Octanol/air (Koa) model: 8.24E+017 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 = 158.6485 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.809 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.969E+004 Log Koc: 4.599 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: -2.71 (estimated) Volatilization from Water: Henry LC: 1.42E-035 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.77E+031 hours (3.654E+030 days) Half-Life from Model Lake : 9.568E+032 hours (3.987E+031 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 5.75e-016 1.62 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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