ChemSpider 2D Image | [(3-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-methyl-4-oxo-1-azetidinyl)oxy]acetic acid | C12H15N5O6S

[(3-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-methyl-4-oxo-1-azetidinyl)oxy]acetic acid

  • Molecular FormulaC12H15N5O6S
  • Average mass357.342 Da
  • Monoisotopic mass357.074310 Da
  • ChemSpider ID7862090
  • Double-bond stereo - Double-bond stereo


More details:






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

[(3-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-methyl-4-oxo-1-azetidinyl)oxy]acetic acid [ACD/IUPAC Name]
[(3-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-methyl-4-oxo-1-azetidinyl)oxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[3-[[(2E)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)-1-oxoethyl]amino]-2-methyl-4-oxo-1-azetidinyl]oxy]- [ACD/Index Name]
Acide [(3-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(méthoxyimino)acétyl]amino}-2-méthyl-4-oxo-1-azétidinyl)oxy]acétique [French] [ACD/IUPAC Name]

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: 1.723
Molar Refractivity: 81.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -2.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 185 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 74.9±7.0 dyne/cm
Molar Volume: 205.4±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-014  (Modified Grain method)
    Subcooled liquid VP: 2.12E-011 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):  483.5
       log Kow used: -0.29 (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 :   3.99E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.308E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -20.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6265
   Biowin2 (Non-Linear Model)     :   0.3457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8148  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1175
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0275
 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):  2.83E-009 Pa (2.12E-011 mm Hg)
  Log Koa (Koawin est  ): 20.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+003 
       Octanol/air (Koa) model:  7.71E+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 =  37.1314 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.457 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    :  180.7
      Log Koc:  2.257 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.774E+019  hours   (1.156E+018 days)
    Half-Life from Model Lake : 3.026E+020  hours   (1.261E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.37e-011       6.91         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr




                    

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