ChemSpider 2D Image | Penicillin A | C16H26N2O4S

Penicillin A

  • Molecular FormulaC16H26N2O4S
  • Average mass342.454 Da
  • Monoisotopic mass342.161316 Da
  • ChemSpider ID16736211

  • 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-6-(octanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5R,6R)-3,3-Dimethyl-6-(octanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(1-oxooctyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
3,3-Dimethyl-6-octanamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(1-oxooctyl)amino]-, (2S,5R,6R)- [ACD/Index Name]
525-97-3 [RN]
Acide (2S,5R,6R)-3,3-diméthyl-6-(octanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
n-Heptylpenicillin
Octanoylpenicillin
Penicillin A
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 602.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 97.8±6.0 kJ/mol
Flash Point: 317.9±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 89.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.61
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 273.3±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) =  3.09
    Log Kow (Exper. database match) =  3.32
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  10.05
       log Kow used: 3.32 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13530 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.278E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (exp database)
  Log Kaw used:  -10.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0020
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7848  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2657  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5304
   Biowin6 (MITI Non-Linear Model):   0.1408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7293
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 13.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  15.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.0617 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  412.4
      Log Koc:  2.615 

 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: 3.32 (expkow database)

 Volatilization from Water:
    Henry LC:  7.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.371E+009  hours   (5.715E+007 days)
    Half-Life from Model Lake : 1.496E+010  hours   (6.234E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.0132          3.42         1000       
   Water     16.7            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.516           3.24e+003    0          
     Persistence Time: 761 hr

Click to predict properties on the Chemicalize site


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