ChemSpider 2D Image | 2-({(Z)-[1-(2-Amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)-2-butanyl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid | C13H19N5O8S2

2-({(Z)-[1-(2-Amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)-2-butanyl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid

  • Molecular FormulaC13H19N5O8S2
  • Average mass437.449 Da
  • Monoisotopic mass437.067505 Da
  • ChemSpider ID4883329
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-({(Z)-[1-(2-Amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)-2-butanyl]amino}ethyliden]amino}oxy)-2-methylpropansäure [German] [ACD/IUPAC Name]
2-({(Z)-[1-(2-Amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)-2-butanyl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid [ACD/IUPAC Name]
2-({[(1z)-1-(2-Amino-1,3-Thiazol-4-Yl)-2-Oxo-2-{[(2s,3s)-1-Oxo-3-(Sulfoamino)butan-2-Yl]amino}ethylidene]amino}oxy)-2-Methylpropanoic Acid
Acide 2-({(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)-2-butanyl]amino}éthylidène]amino}oxy)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[[[(1Z)-1-(2-amino-4-thiazolyl)-2-[[(1S,2S)-1-formyl-2-(sulfoamino)propyl]amino]-2-oxoethylidene]amino]oxy]-2-methyl- [ACD/Index Name]
Aztreonam, open-chain form

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 97.2±0.5 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.37
ACD/LogD (pH 5.5): -5.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 247 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 73.0±7.0 dyne/cm
Molar Volume: 259.4±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) =  -3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-020  (Modified Grain method)
    Subcooled liquid VP: 4.9E-017 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):  760.1
       log Kow used: -3.44 (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-acid
       Aliphatic Amines-acid
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.355E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.44  (KowWin est)
  Log Kaw used:  -26.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6891
   Biowin2 (Non-Linear Model)     :   0.9754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2181  (months      )
   Biowin4 (Primary Survey Model) :   3.7424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0520
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7003
 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):  6.53E-015 Pa (4.9E-017 mm Hg)
  Log Koa (Koawin est  ): 23.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E+008 
       Octanol/air (Koa) model:  2.99E+010 
   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 = 110.1764 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.165 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    :  52.77
      Log Koc:  1.722 

 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: -3.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.677E+025  hours   (6.989E+023 days)
    Half-Life from Model Lake :  1.83E+026  hours   (7.625E+024 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       3.73e-011       2.33         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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