ChemSpider 2D Image | 3-{[(E)-2-Acetamidovinyl]sulfanyl}-6-isopropyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | C14H18N2O4S

3-{[(E)-2-Acetamidovinyl]sulfanyl}-6-isopropyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

  • Molecular FormulaC14H18N2O4S
  • Average mass310.369 Da
  • Monoisotopic mass310.098724 Da
  • ChemSpider ID4944026
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(E)-2-(acetylamino)ethenyl]thio]-6-(1-methylethyl)-7-oxo- [ACD/Index Name]
3-{[(E)-2-Acetamidovinyl]sulfanyl}-6-isopropyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
3-{[(E)-2-Acetamidovinyl]sulfanyl}-6-isopropyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid [ACD/IUPAC Name]
Acide 3-{[(E)-2-acétamidovinyl]sulfanyl}-6-isopropyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((2-(acetylamino)ethenyl)thio)-6-(1-methylethyl)-7-oxo-
82837-65-8 [RN]
Antibiotic PS 8
PS-8

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

Density: 1.4±0.1 g/cm3
Boiling Point: 546.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 90.3±6.0 kJ/mol
Flash Point: 284.4±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 79.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.05
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.87
ACD/LogD (pH 7.4): -2.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 226.8±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  751.7
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1798e+005 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 :   6.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -13.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0928
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7695  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1964  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2308
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7056
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 13.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  5.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.7516 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 134.3116 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.989 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.956 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.737499 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.825000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.002 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.989 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  85.64
      Log Koc:  1.933 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.482E+012  hours   (6.175E+010 days)
    Half-Life from Model Lake : 1.617E+013  hours   (6.736E+011 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       7.39e-006       0.995        1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr




                    

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