ChemSpider 2D Image | (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(trifluoromethyl)sulfonyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide | C9H11F3N2O7S2

(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(trifluoromethyl)sulfonyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide

  • Molecular FormulaC9H11F3N2O7S2
  • Average mass380.318 Da
  • Monoisotopic mass379.995972 Da
  • ChemSpider ID118280
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(trifluormethyl)sulfonyl]amino}-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure-4,4-dioxid [German] [ACD/IUPAC Name]
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(trifluoromethyl)sulfonyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[[(trifluoromethyl)sulfonyl]amino]-, 4,4-dioxide, (2S,5R,6R)- [ACD/Index Name]
Acide (2S,5R,6R) 4,4-dioxyde de 3,3-diméthyl-7-oxo-6-{[(trifluorométhyl)sulfonyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(((trifluoromethyl)sulfonyl)amino)-, 4,4-dioxide, (2S-(2α,5α,6β))-
6SS-(TRIFLUOROMETHANESULFONYL)AMIDO-PENICILLANIC ACID SULFONE
6-β-(Trifluoromethane sulfonyl)amido-penicillanic acid sulfone
6-β-(Trifluoromethanesulfonyl)amido-penicillanic acid sulfone
83053-95-6 [RN]
881-70-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 615.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 99.7±6.0 kJ/mol
Flash Point: 326.0±34.3 °C
Index of Refraction: 1.573
Molar Refractivity: 66.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): -3.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 69.8±5.0 dyne/cm
Molar Volume: 202.9±5.0 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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-011  (Modified Grain method)
    Subcooled liquid VP: 9.5E-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):  716.6
       log Kow used: 0.88 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.314E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -13.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1450
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9440  (months      )
   Biowin4 (Primary Survey Model) :   3.4622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0464
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0800
 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):  1.27E-006 Pa (9.5E-009 mm Hg)
  Log Koa (Koawin est  ): 14.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37 
       Octanol/air (Koa) model:  42.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5702 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.09
      Log Koc:  1.149 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+012  hours   (4.405E+010 days)
    Half-Life from Model Lake : 1.153E+013  hours   (4.805E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.6e-006        4.79         1000       
   Water     44.6            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr




                    

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