ChemSpider 2D Image | (1S,4R,5S)-2-[(Benzyloxy)carbonyl]-4-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid | C15H16N6O6S2

(1S,4R,5S)-2-[(Benzyloxy)carbonyl]-4-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

  • Molecular FormulaC15H16N6O6S2
  • Average mass440.454 Da
  • Monoisotopic mass440.057281 Da
  • ChemSpider ID8869735

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,4R,5S)-2-[(Benzyloxy)carbonyl]-4-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-6-sulfonsäure [German] [ACD/IUPAC Name]
(1S,4R,5S)-2-[(Benzyloxy)carbonyl]-4-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid [ACD/IUPAC Name]
2,6-Diazabicyclo[3.2.0]heptane-2-carboxylic acid, 4-[(1-methyl-1H-tetrazol-5-yl)thio]-7-oxo-6-sulfo-, 2-(phenylmethyl) ester, (1S,4R,5S)- [ACD/Index Name]
Acide (1S,4R,5S)-2-[(benzyloxy)carbonyl]-4-[(1-méthyl-1H-tétrazol-5-yl)sulfanyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonique [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1207041/

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.819
Molar Refractivity: 103.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -4.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 182 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 90.1±7.0 dyne/cm
Molar Volume: 238.7±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) =  -3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-018  (Modified Grain method)
    Subcooled liquid VP: 3.57E-015 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):  2.062e+005
       log Kow used: -3.97 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.397E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.97  (KowWin est)
  Log Kaw used:  -16.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7455
   Biowin2 (Non-Linear Model)     :   0.3924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2011  (months      )
   Biowin4 (Primary Survey Model) :   3.4108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5988
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4885
 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):  4.76E-013 Pa (3.57E-015 mm Hg)
  Log Koa (Koawin est  ): 12.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E+006 
       Octanol/air (Koa) model:  2.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3577 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.238 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    :  6.86E+004
      Log Koc:  4.836 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.813E-022  L/mol-sec
  Kb Half-Life at pH 8: 4.563E+019  years  
  Kb Half-Life at pH 7: 4.563E+020  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.602E+015  hours   (1.918E+014 days)
    Half-Life from Model Lake :  5.02E+016  hours   (2.092E+015 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       0.00157         4.48         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0963          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement