ChemSpider 2D Image | (4S,5S,6R)-3-({1-[(1E)-Ethanimidoyl]-3-pyrrolidinyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | C16H23N3O4S

(4S,5S,6R)-3-({1-[(1E)-Ethanimidoyl]-3-pyrrolidinyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

  • Molecular FormulaC16H23N3O4S
  • Average mass353.436 Da
  • Monoisotopic mass353.140930 Da
  • ChemSpider ID111148

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(4S,5S,6R)-3-({1-[(1E)-Ethanimidoyl]-3-pyrrolidinyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(4S,5S,6R)-3-({1-[(1E)-Ethanimidoyl]-3-pyrrolidinyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-3-[[1-[(1E)-1-iminoethyl]-3-pyrrolidinyl]thio]-4-methyl-7-oxo-, (4S,5S,6R)- [ACD/Index Name]
Acide (4S,5S,6R)-3-({1-[(1E)-ethanimidoyl]-3-pyrrolidinyl}sulfanyl)-6-[(1R)-1-hydroxyéthyl]-4-méthyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
103730-44-5 [RN]
1-Haptmcc
6-(1-Hydroxyethyl)-2-(1-acetimidoylpyrrolidin-3-ylthio)-1-methyl-1-carbapen-2-em-3-carboxylic acid

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

Density: 1.6±0.1 g/cm3
Boiling Point: 554.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.1±6.0 kJ/mol
Flash Point: 289.2±32.9 °C
Index of Refraction: 1.727
Molar Refractivity: 89.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -3.20
ACD/LogD (pH 5.5): -3.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 63.7±7.0 dyne/cm
Molar Volume: 224.0±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) =  -2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-014  (Modified Grain method)
    Subcooled liquid VP: 5.37E-012 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):  2.919e+004
       log Kow used: -2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5494e+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 :   1.26E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.541E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.35  (KowWin est)
  Log Kaw used:  -20.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0209
   Biowin2 (Non-Linear Model)     :   0.9200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8885  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0583  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1891
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0191
 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):  7.16E-010 Pa (5.37E-012 mm Hg)
  Log Koa (Koawin est  ): 17.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19E+003 
       Octanol/air (Koa) model:  2.13E+005 
   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 = 205.5554 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  52.15
      Log Koc:  1.717 

 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: -2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.736E+018  hours   (3.64E+017 days)
    Half-Life from Model Lake :  9.53E+019  hours   (3.971E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.68e-010       0.771        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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