ChemSpider 2D Image | 1-({(Z)-[1-(2-Amino-1,3-thiazol-4-yl)-2-{[(2R,3S)-2-(fluoromethyl)-4-oxo-1-sulfo-3-azetidinyl]amino}-2-oxoethylidene]amino}oxy)cyclopropanecarboxylic acid | C13H14FN5O8S2

1-({(Z)-[1-(2-Amino-1,3-thiazol-4-yl)-2-{[(2R,3S)-2-(fluoromethyl)-4-oxo-1-sulfo-3-azetidinyl]amino}-2-oxoethylidene]amino}oxy)cyclopropanecarboxylic acid

  • Molecular FormulaC13H14FN5O8S2
  • Average mass451.407 Da
  • Monoisotopic mass451.026794 Da
  • ChemSpider ID7863603
  • 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

1-({(Z)-[1-(2-Amino-1,3-thiazol-4-yl)-2-{[(2R,3S)-2-(fluormethyl)-4-oxo-1-sulfo-3-azetidinyl]amino}-2-oxoethyliden]amino}oxy)cyclopropancarbonsäure [German] [ACD/IUPAC Name]
1-({(Z)-[1-(2-Amino-1,3-thiazol-4-yl)-2-{[(2R,3S)-2-(fluoromethyl)-4-oxo-1-sulfo-3-azetidinyl]amino}-2-oxoethylidene]amino}oxy)cyclopropanecarboxylic acid [ACD/IUPAC Name]
Acide 1-({(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-{[(2R,3S)-2-(fluorométhyl)-4-oxo-1-sulfo-3-azétidinyl]amino}-2-oxoéthylidène]amino}oxy)cyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 1-[[[(1Z)-1-(2-amino-4-thiazolyl)-2-[[(2R,3S)-2-(fluoromethyl)-4-oxo-1-sulfo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy]- [ACD/Index Name]
3-(2-(2-Amino-4-thiazolyl)-2-(1-carboxy-1-cyclopropoxyimino)acetamido)-4-fluoromethyl-2-oxo-1-azetidine sulfonic acid
89426-64-2 [RN]
Cyclopropanecarboxylic acid, 1-(((1-(2-amino-4-thiazolyl)-2-((2-(fluoromethyl)-4-oxo-1-sulfo-3-azetidinyl)amino)-2-oxoethylidene)amino)oxy)-, (2R-(2α,3β(Z)))-

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

BO 1165 [DBID]
BO-1165 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.824
Molar Refractivity: 93.5±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -1.55
ACD/LogD (pH 5.5): -6.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 238 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 105.6±7.0 dyne/cm
Molar Volume: 213.9±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) =  -3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-022  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  739.7
       log Kow used: -3.53 (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 :   1.19E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.645E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.53  (KowWin est)
  Log Kaw used:  -23.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3978
   Biowin2 (Non-Linear Model)     :   0.0242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1650  (months      )
   Biowin4 (Primary Survey Model) :   3.5257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2737
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3876
 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):  2.67E-016 Pa (2E-018 mm Hg)
  Log Koa (Koawin est  ): 19.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+010 
       Octanol/air (Koa) model:  1.49E+007 
   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 =  18.7306 E-12 cm3/molecule-sec
      Half-Life =     0.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.853 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    :  317.3
      Log Koc:  2.501 

 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: -3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+022  hours   (4.355E+020 days)
    Half-Life from Model Lake :  1.14E+023  hours   (4.751E+021 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       1.71e-006       13.7         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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