ChemSpider 2D Image | Elastatinal | C21H36N8O6

Elastatinal

  • Molecular FormulaC21H36N8O6
  • Average mass496.560 Da
  • Monoisotopic mass496.275787 Da
  • ChemSpider ID432008

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Elastatinal
L-Glutamamide, N2-[(2S)-2-[(4S)-2-amino-3,4,5,6-tetrahydro-4-pyrimidinyl]-2-[[[[(1S)-1-formyl-3-methylbutyl]amino]carbonyl]amino]acetyl]-N1-[(1S)-1-methyl-2-oxoethyl]- [ACD/Index Name]
N2-[(2S)-2-[(4S)-2-Amino-3,4,5,6-tetrahydro-4-pyrimidinyl]-2-({[(2S)-4-methyl-1-oxo-2-pentanyl]carbamoyl}amino)acetyl]-N1-[(2S)-1-oxo-2-propanyl]-L-glutamamid [German] [ACD/IUPAC Name]
N2-[(2S)-2-[(4S)-2-Amino-3,4,5,6-tetrahydro-4-pyrimidinyl]-2-({[(2S)-4-methyl-1-oxo-2-pentanyl]carbamoyl}amino)acetyl]-N1-[(2S)-1-oxo-2-propanyl]-L-glutamamide [ACD/IUPAC Name]
N2-[(2S)-2-[(4S)-2-Amino-3,4,5,6-tétrahydro-4-pyrimidinyl]-2-({[(2S)-4-méthyl-1-oxo-2-pentanyl]carbamoyl}amino)acétyl]-N1-[(2S)-1-oxo-2-propanyl]-L-glutamamide [French] [ACD/IUPAC Name]
(2S)-2-[(4S)-2-Amino-1,4,5,6-tetrahydro4-pyrimidinyl]-N-[[[(1S)-1-carboxy-3-methylbutyl]amino]carbonyl]glycyl-N1-[(1S)-1-methyl-2-oxoethyl-L-glutamamide
2-[2-[3-(1-Formyl-3-methyl-butyl)-ureido]-2-(2-imino-hexahydro-pyrimidin-4-yl)-acetylamino]-pentanedioic acid 5-amide 1-[(1-methyl-2-oxo-ethyl)-amide]
257-426-7 [EINECS]
Elastatinal microbial
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL433503/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS123131 [DBID]
AIDS-123131 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.636
    Molar Refractivity: 123.5±0.5 cm3
    #H bond acceptors: 14
    #H bond donors: 9
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 2
    ACD/LogP: -1.98
    ACD/LogD (pH 5.5): -4.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 227 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 58.9±7.0 dyne/cm
    Molar Volume: 344.6±7.0 cm3

    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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