ChemSpider 2D Image | (4R,5S,6S)-6-[(1R)-1-Hydroxyethyl]-4-methyl-7-oxo-3-({(3R,5S)-5-[(sulfamoylamino)methyl]-3-pyrrolidinyl}sulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | C15H24N4O6S2

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

  • Molecular FormulaC15H24N4O6S2
  • Average mass420.504 Da
  • Monoisotopic mass420.113739 Da
  • ChemSpider ID8821155

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4R,5S,6S)-6-[(1R)-1-Hydroxyethyl]-4-methyl-7-oxo-3-({(3R,5S)-5-[(sulfamoylamino)methyl]-3-pyrrolidinyl}sulfanyl)-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(4R,5S,6S)-6-[(1R)-1-Hydroxyethyl]-4-methyl-7-oxo-3-({(3R,5S)-5-[(sulfamoylamino)methyl]-3-pyrrolidinyl}sulfanyl)-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, 3-[[(3R,5S)-5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (4R,5S,6S)- [ACD/Index Name]
Acide (4R,5S,6S)-6-[(1R)-1-hydroxyéthyl]-4-méthyl-7-oxo-3-({(3R,5S)-5-[(sulfamoylamino)méthyl]-3-pyrrolidinyl}sulfanyl)-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
[148016-81-3] [RN]
148090-76-0 [RN]
MFCD02092739

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

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 694.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.9 mmHg at 25°C
    Enthalpy of Vaporization: 116.4±6.0 kJ/mol
    Flash Point: 374.0±34.3 °C
    Index of Refraction: 1.681
    Molar Refractivity: 99.6±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: -3.65
    ACD/LogD (pH 5.5): -4.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 196 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 84.7±5.0 dyne/cm
    Molar Volume: 263.5±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) =  -2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-020  (Modified Grain method)
    Subcooled liquid VP: 2.83E-016 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):  1.3e+004
       log Kow used: -2.42 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.771E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.42  (KowWin est)
  Log Kaw used:  -25.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1428
   Biowin2 (Non-Linear Model)     :   0.9308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7647  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0048  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0646
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4233
 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):  3.77E-014 Pa (2.83E-016 mm Hg)
  Log Koa (Koawin est  ): 22.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+007 
       Octanol/air (Koa) model:  1.25E+010 
   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 = 223.7036 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 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    :  31.23
      Log Koc:  1.495 

 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: -2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.597E+023  hours   (2.749E+022 days)
    Half-Life from Model Lake : 7.196E+024  hours   (2.998E+023 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       3.83e-010       0.731        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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