Found 1 result

Search term: SOROUYSPFADXSN-DLFUNHFGSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (1R)-3-Oxo-1,3-dihydro-2-benzofuran-1-yl (2S,5R,6R)-6-{[(2S)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | C24H23N3O6S

(1R)-3-Oxo-1,3-dihydro-2-benzofuran-1-yl (2S,5R,6R)-6-{[(2S)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

  • Molecular FormulaC24H23N3O6S
  • Average mass481.521 Da
  • Monoisotopic mass481.130768 Da
  • ChemSpider ID5036689

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R)-3-Oxo-1,3-dihydro-2-benzofuran-1-yl (2S,5R,6R)-6-{[(2S)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate [ACD/IUPAC Name]
(1R)-3-Oxo-1,3-dihydro-2-benzofuran-1-yl-(2S,5R,6R)-6-{[(2S)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylat [German] [ACD/IUPAC Name]
(2S,5R,6R)-6-{[(2S)-2-Amino-2-phénylacétyl]amino}-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate de (1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yle [French] [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (1R)-1,3-dihydro-3-oxo-1-isobenzofuranyl ester, (2S,5R,6R)- [ACD/Index Name]
Talampicillin [Wiki]

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

NCGC00016845-01 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 770.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 420.0±32.9 °C
Index of Refraction: 1.693
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.62
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.10
ACD/KOC (pH 7.4): 147.69
Polar Surface Area: 153 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 75.3±5.0 dyne/cm
Molar Volume: 323.2±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-017  (Modified Grain method)
    Subcooled liquid VP: 4.11E-014 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):  33.35
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15281 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.104E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -16.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3850
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1414  (months      )
   Biowin4 (Primary Survey Model) :   3.9165  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4138
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7282
 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):  5.48E-012 Pa (4.11E-014 mm Hg)
  Log Koa (Koawin est  ): 17.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E+005 
       Octanol/air (Koa) model:  2.28E+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 = 107.4424 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.195 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    :  3.111E+004
      Log Koc:  4.493 

 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 = 0.607 (BCF = 4.049)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.733E+014  hours   (4.055E+013 days)
    Half-Life from Model Lake : 1.062E+016  hours   (4.424E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000598        2.39         1000       
   Water     30.1            1.44e+003    1000       
   Soil      69.8            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

Click to predict properties on the Chemicalize site


Advertisement