Try beta.chemspider
- 5 of 5 defined stereocentres
N~2~-[(2S)-2-[(4S)-2-Amino-3,4,5,6-tetrahydro-4-pyrimidinyl]-2-({[(2S)-4-methyl-1-oxo-2-pentanyl]carbamoyl}amino)acetyl]-N~1~-[(2S)-1-oxo-2-propanyl]-L-glutamamide
C[C@@H](C=O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H]1CCN=C(N1)N)NC(=O)N[C@@H](CC(C)C)C=O
InChI=1S/C21H36N8O6/c1-11(2)8-13(10-31)26-21(35)29-17(14-6-7-24-20(23)28-14)19(34)27-15(4-5-16(22)32)18(33)25-12(3)9-30/h9-15,17H,4-8H2,1-3H3,(H2,22,32)(H,25,33)(H,27,34)(H3,23,24,28)(H2,26,29,35)/t12-,13-,14-,15-,17-/m0/s1
LAAPTJZMTVJGEE-BWJWTDLKSA-N
CSID:432008, http://www.chemspider.com/Chemical-Structure.432008.html (accessed 13:12, 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) = -4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 912.28 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.99E-023 (Modified Grain method) Subcooled liquid VP: 2.56E-019 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): 4.862e+005 log Kow used: -4.82 (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: Aldehydes Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-038 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.706E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.82 (KowWin est) Log Kaw used: -35.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 31.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7109 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9838 (months ) Biowin4 (Primary Survey Model) : 4.1409 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3855 Biowin6 (MITI Non-Linear Model): 0.0777 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8130 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): 3.41E-017 Pa (2.56E-019 mm Hg) Log Koa (Koawin est ): 31.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.79E+010 Octanol/air (Koa) model: 2.64E+018 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 = 280.4067 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.464 Min 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 : 3637 Log Koc: 3.561 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: -4.82 (estimated) Volatilization from Water: Henry LC: 3.45E-038 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.782E+034 hours (1.576E+033 days) Half-Life from Model Lake : 4.125E+035 hours (1.719E+034 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 4.45e-018 0.915 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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