ChemSpider 2D Image | 2-{[2-({1-[(Ethoxycarbonyl)oxy]ethoxy}carbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]amino}-2-oxo-1-phenylethanaminiumato | C21H28N3O7S

2-{[2-({1-[(Ethoxycarbonyl)oxy]ethoxy}carbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]amino}-2-oxo-1-phenylethanaminiumato

  • Molecular FormulaC21H28N3O7S
  • Average mass466.527 Da
  • Monoisotopic mass466.164246 Da
  • ChemSpider ID21240872
  • Charge - Charge


More details:






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

2-{[2-({1-[(Ethoxycarbonyl)oxy]ethoxy}carbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]amino}-2-oxo-1-phenylethanaminium [German] [ACD/IUPAC Name]
2-{[2-({1-[(Éthoxycarbonyl)oxy]éthoxy}carbonyl)-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]amino}-2-oxo-1-phényléthanaminium [French] [ACD/IUPAC Name]
2-{[2-({1-[(Ethoxycarbonyl)oxy]ethoxy}carbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]amino}-2-oxo-1-phenylethanaminiumato [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-, 1-[(ethoxycarbonyl)oxy]ethyl ester, conjugate monoacid [ACD/Index Name]

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

Density:
Boiling Point: 650.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 346.9±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 26.66
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 3.26
ACD/KOC (pH 7.4): 52.05
Polar Surface Area: 168 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-016  (Modified Grain method)
    Subcooled liquid VP: 6.14E-014 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):  71.13
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -17.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0082
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0908  (months      )
   Biowin4 (Primary Survey Model) :   3.5052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0325
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2826
 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):  8.19E-012 Pa (6.14E-014 mm Hg)
  Log Koa (Koawin est  ): 19.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E+005 
       Octanol/air (Koa) model:  4.7E+006 
   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 = 154.9570 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 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    :  2633
      Log Koc:  3.420 

 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 = 0.403 (BCF = 2.527)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.672E+016  hours   (1.53E+015 days)
    Half-Life from Model Lake : 4.006E+017  hours   (1.669E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       8.56e-006       1.66         1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.45e+003 hr




                    

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