ChemSpider 2D Image | bacmecillinam | C20H31N3O6S

bacmecillinam

  • Molecular FormulaC20H31N3O6S
  • Average mass441.542 Da
  • Monoisotopic mass441.193359 Da
  • ChemSpider ID61935

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2S,5R,6R)-6-(((Hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid Ester with Ethyl 1-Hydroxyethyl Carbonate
(2S,5R,6R)-6-[(E)-(1-Azépanylméthylène)amino]-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate de 1-[(éthoxycarbonyl)oxy]éthyle [French] [ACD/IUPAC Name]
1-((Ethoxycarbonyl)oxy)ethyl (2S,5R,6R)-6-(((1E)-Azepan-1-ylmethylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
1-[(Ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-[(E)-(1-azepanylmethylene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate [ACD/IUPAC Name]
1-[(Ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(E)-azepan-1-ylmethylene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
1-[(Ethoxycarbonyl)oxy]ethyl-(2S,5R,6R)-6-[(E)-(1-azepanylmethylen)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylat [German] [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(1E)-(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-, 1-[(ethoxycarbonyl)oxy]ethyl ester, (2S,5R,6R)- [ACD/Index Name]
50846-45-2 [RN]
bacmecillinam [INN]
(2S,5R,6R)-6-(((Hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid ester with ethyl 1-hydroxyethyl carbonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4245 [DBID]
942B99D5UK [DBID]
KW 1100 [DBID]
UNII:942B99D5UK [DBID]
KW-1100 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 578.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.5±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 112.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 10.75
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 15.21
ACD/KOC (pH 7.4): 147.74
Polar Surface Area: 123 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 322.8±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 3.25E-009 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):  9.499
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2498.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.260E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -11.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7377
   Biowin2 (Non-Linear Model)     :   0.8565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0973  (months      )
   Biowin4 (Primary Survey Model) :   3.4916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0419
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1199
 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):  4.33E-007 Pa (3.25E-009 mm Hg)
  Log Koa (Koawin est  ): 14.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92 
       Octanol/air (Koa) model:  44.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.6936 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.797E+004
      Log Koc:  4.255 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.902E-004  L/mol-sec
  Kb Half-Life at pH 8:      75.682  years  
  Kb Half-Life at pH 7:     756.819  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.328 (BCF = 21.26)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.121E+010  hours   (8.838E+008 days)
    Half-Life from Model Lake : 2.314E+011  hours   (9.642E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.000133        1.5          1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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