Found 1 result

Search term: JGSARLDLIJGVTE-MBNYWOFBSA-M (Found by InChIKey (full match))
ChemSpider 2D Image | (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | C16H17N2O4S

(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

  • Molecular FormulaC16H17N2O4S
  • Average mass333.383 Da
  • Monoisotopic mass333.091461 Da
  • ChemSpider ID555781

  • Charge - Charge

    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-Diméthyl-7-oxo-6-[(2-phénylacétyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate [French] [ACD/IUPAC Name]
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylat [German] [ACD/IUPAC Name]
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-, ion(1-), (2S,5R,6R)- [ACD/Index Name]
54836-26-9 [RN]
2,2-dimethyl-6β-(phenylacetamido)penam-3α-carboxylate
3915298 [Beilstein]
39325-01-4 [RN]
4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylato, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-, ion(1-), (2S,6R)-
benzylpenicillin(1-)
More...

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

NChemBio.2007.21-comp4 [DBID]
ZINC03871701 [DBID]

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

Density:
Boiling Point: 663.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 355.0±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.85
    Log Kow (Exper. database match) =  1.83
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-011  (Modified Grain method)
    MP  (exp database):  108 dec deg C
    Subcooled liquid VP: 5.87E-010 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):  210.4
       log Kow used: 1.83 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80915 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 :   1.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.884E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (exp database)
  Log Kaw used:  -12.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0802
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9446  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2429
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8687
 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):  7.83E-008 Pa (5.87E-010 mm Hg)
  Log Koa (Koawin est  ): 14.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.3 
       Octanol/air (Koa) model:  35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.7100 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.841 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    :  421.4
      Log Koc:  2.625 

 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: 1.83 (expkow database)

 Volatilization from Water:
    Henry LC:  1.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.23E+010  hours   (3.846E+009 days)
    Half-Life from Model Lake : 1.007E+012  hours   (4.195E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       8.36e-006       3.68         1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

Click to predict properties on the Chemicalize site


Advertisement