Try beta.chemspider
- 2 of 2 defined stereocentres
N~2~-({(2S)-5-[(Diaminomethylene)amino]-1-methoxy-1-oxo-2-pentanyl}carbamoyl)-L-glutamine
O=C(N)CC[C@H](NC(=O)N[C@H](C(=O)OC)CCC/N=C(\N)N)C(=O)O
InChI=1S/C13H24N6O6/c1-25-11(23)8(3-2-6-17-12(15)16)19-13(24)18-7(10(21)22)4-5-9(14)20/h7-8H,2-6H2,1H3,(H2,14,20)(H,21,22)(H4,15,16,17)(H2,18,19,24)/t7-,8-/m0/s1
HFFLWQSVAWLAEG-YUMQZZPRSA-N
CSID:9156463, http://www.chemspider.com/Chemical-Structure.9156463.html (accessed 04:14, Jun 10, 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) = -2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.46 (Adapted Stein & Brown method) Melting Pt (deg C): 262.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-013 (Modified Grain method) Subcooled liquid VP: 4.71E-011 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): 3.653e+004 log Kow used: -2.51 (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 Esters-acid Neutral Organics-acid Ureas(substituted)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.41E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.519E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.51 (KowWin est) Log Kaw used: -27.655 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0330 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8534 (weeks ) Biowin4 (Primary Survey Model) : 4.1478 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4377 Biowin6 (MITI Non-Linear Model): 0.1909 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3455 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): 6.28E-009 Pa (4.71E-011 mm Hg) Log Koa (Koawin est ): 25.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 478 Octanol/air (Koa) model: 3.43E+012 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 = 66.4250 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.932 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 : 34.4 Log Koc: 1.537 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.735E-003 L/mol-sec Kb Half-Life at pH 8: 12.656 years Kb Half-Life at pH 7: 126.559 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.51 (estimated) Volatilization from Water: Henry LC: 5.41E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.054E+026 hours (8.56E+024 days) Half-Life from Model Lake : 2.241E+027 hours (9.338E+025 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 4.36e-018 3.86 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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