ChemSpider 2D Image | tigemonam | C12H15N5O9S2

tigemonam

  • Molecular FormulaC12H15N5O9S2
  • Average mass437.406 Da
  • Monoisotopic mass437.031128 Da
  • ChemSpider ID7851210
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

({(Z)-[1-(2-Amino-1,3-thiazol-4-yl)-2-{[(3S)-2,2-dimethyl-4-oxo-1-(sulfooxy)-3-azetidinyl]amino}-2-oxoethyliden]amino}oxy)essigsäure [German] [ACD/IUPAC Name]
({(Z)-[1-(2-Amino-1,3-thiazol-4-yl)-2-{[(3S)-2,2-dimethyl-4-oxo-1-(sulfooxy)-3-azetidinyl]amino}-2-oxoethylidene]amino}oxy)acetic acid [ACD/IUPAC Name]
({[(1Z)-1-(2-Amino-1,3-thiazol-4-yl)-2-{[(3S)-2,2-dimethyl-4-oxo-1-(sulfooxy)azetidin-3-yl]amino}-2-oxoethylidene]amino}oxy)acetic acid
[[[(Z)-(2-Amino-4-thiazolyl)[[(3S)-1-hydroxy-2,2-dimethyl-4-oxo-3-azetidinyl]carbamoyl]methylene]amino]oxy]acetic Acid Hydrogen Sulfate (Ester)
[S-(Z)]-[[[1-(2-Amino-4-thiazolyl)-2-[[2,2-dimethyl-4-oxo-1-(sulfooxy)-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy]acetic Acid
102507-71-1 [RN]
82H1LDS5D0
Acetic acid, 2-[[[(1Z)-1-(2-amino-4-thiazolyl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-(sulfooxy)-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy]- [ACD/Index Name]
Acide ({(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-{[(3S)-2,2-diméthyl-4-oxo-1-(sulfooxy)-3-azétidinyl]amino}-2-oxoéthylidène]amino}oxy)acétique [French] [ACD/IUPAC Name]
tigemonam [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6100 [DBID]
SQ-30213 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.745
    Molar Refractivity: 92.5±0.5 cm3
    #H bond acceptors: 14
    #H bond donors: 5
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: -0.37
    ACD/LogD (pH 5.5): -5.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 247 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 91.5±7.0 dyne/cm
    Molar Volume: 228.2±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) =  -3.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  748.75  (Adapted Stein & Brown method)
        Melting Pt (deg C):  328.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.92E-022  (Modified Grain method)
        Subcooled liquid VP: 2.44E-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):  4.031e+004
           log Kow used: -3.12 (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
           Aromatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.99E-028  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.274E-026 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.12  (KowWin est)
      Log Kaw used:  -25.690  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  22.570
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4045
       Biowin2 (Non-Linear Model)     :   0.0294
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1959  (months      )
       Biowin4 (Primary Survey Model) :   3.5459  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3005
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3462
     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):  3.25E-016 Pa (2.44E-018 mm Hg)
      Log Koa (Koawin est  ): 22.570
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.22E+009 
           Octanol/air (Koa) model:  9.12E+009 
       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 =  28.7284 E-12 cm3/molecule-sec
          Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.468 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    :  139.2
          Log Koc:  2.144 
    
     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: -3.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.99E-028 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.454E+024  hours   (1.022E+023 days)
        Half-Life from Model Lake : 2.677E+025  hours   (1.115E+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       5.81e-009       8.94         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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