ChemSpider 2D Image | Amdinocillin Pivoxil | C21H33N3O5S

Amdinocillin Pivoxil

  • Molecular FormulaC21H33N3O5S
  • Average mass439.569 Da
  • Monoisotopic mass439.214081 Da
  • ChemSpider ID16735658
  • defined stereocentres - 3 of 3 defined stereocentres


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(2S,5R,6R)-6-[(1-Azépanylméthylène)amino]-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate de [(2,2-diméthylpropanoyl)oxy]méthyle [French] [ACD/IUPAC Name]
(2S,5R,6R)-6-{(E)-[(E)-1-Azépanylméthylène]amino}-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate de [(2,2-diméthylpropanoyl)oxy]méthyle [French] [ACD/IUPAC Name]
[(2,2-Dimethylpropanoyl)oxy]methyl (2S,5R,6R)-6-[(1-azepanylmethylene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate [ACD/IUPAC Name]
[(2,2-Dimethylpropanoyl)oxy]methyl (2S,5R,6R)-6-[(azepan-1-ylmethylene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
[(2,2-dimethylpropanoyl)oxy]methyl (2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
[(2,2-Dimethylpropanoyl)oxy]methyl (2S,5R,6R)-6-{(E)-[(E)-1-azepanylmethylene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate [ACD/IUPAC Name]
[(2,2-Dimethylpropanoyl)oxy]methyl-(2S,5R,6R)-6-[(1-azepanylmethylen)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylat [German] [ACD/IUPAC Name]
[(2,2-Dimethylpropanoyl)oxy]methyl-(2S,5R,6R)-6-{(E)-[(E)-1-azepanylmethylen]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylat [German] [ACD/IUPAC Name]
[2S-(2a,5a,6b)]-6-[[(Hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid (2,2-Dimethyl-1-oxopropoxy)methyl Ester
1WAM1OQ30B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FL 1039 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 581.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.2±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 115.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 14.75
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 23.85
ACD/KOC (pH 7.4): 204.54
Polar Surface Area: 114 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 336.9±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-009  (Modified Grain method)
    MP  (exp database):  119 deg C
    Subcooled liquid VP: 1.98E-008 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):  3.046
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1711.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.386E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -12.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7289
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0297  (months      )
   Biowin4 (Primary Survey Model) :   3.5700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5102
   Biowin6 (MITI Non-Linear Model):   0.1062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1960
 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):  2.64E-006 Pa (1.98E-008 mm Hg)
  Log Koa (Koawin est  ): 15.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.7912 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.068E+004
      Log Koc:  4.028 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.700E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.073  days   
  Kb Half-Life at pH 7:     140.726  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.784 (BCF = 60.85)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.631E+010  hours   (2.346E+009 days)
    Half-Life from Model Lake : 6.143E+011  hours   (2.559E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       6.59e-007       1.53         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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