ChemSpider 2D Image | 1-Acetoxyethyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-8-oxo-3-[(1Z)-1-propen-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | C19H21N5O7S2

1-Acetoxyethyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-8-oxo-3-[(1Z)-1-propen-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

  • Molecular FormulaC19H21N5O7S2
  • Average mass495.529 Da
  • Monoisotopic mass495.088226 Da
  • ChemSpider ID7852645
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acétyl]amino}-8-oxo-3-[(1Z)-1-propén-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylate de 1-acétoxyéthyle [French] [ACD/IUPAC Name]
1-Acetoxyethyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-8-oxo-3-[(1Z)-1-propen-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate [ACD/IUPAC Name]
1-Acetoxyethyl-(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-8-oxo-3-[(1Z)-1-propen-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylat [German] [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(hydroxyimino)-1-oxoethyl]amino]-8-oxo-3-[(1Z)-1-propen-1-yl]-, 1-(acetyloxy)ethyl ester, (6R,7R)- [ACD/Index Name]
107888-50-6 [RN]
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(hydroxyimino)acetyl)amino)-8-oxo-3-(1-propenyl)-, 1-(acetyloxy)ethyl ester, (6R-(3(Z),6α,7β(Z)))-
5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLICACID,7-[[(2Z)-(2-AMINO-4-THIAZOLYL)(HYDROXYIMINO)ACETYL]AMINO]-8-OXO-3-(1Z)-1-PROPENYL-,1-(ACETYLOXY)ETHYL ESTER, (6R,7R)- (9CI)

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

Bmy 28271 [DBID]
Bmy-28271 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.729
Molar Refractivity: 119.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 35.32
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.28
Polar Surface Area: 227 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 69.8±7.0 dyne/cm
Molar Volume: 300.1±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-021  (Modified Grain method)
    Subcooled liquid VP: 1.07E-017 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):  26.4
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7594e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -21.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0465
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1412  (months      )
   Biowin4 (Primary Survey Model) :   3.8932  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0368
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9219
 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):  1.43E-015 Pa (1.07E-017 mm Hg)
  Log Koa (Koawin est  ): 23.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+009 
       Octanol/air (Koa) model:  5.93E+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 = 155.2538 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  3683
      Log Koc:  3.566 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.097E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.315  days   
  Kb Half-Life at pH 7:      73.150  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.618 (BCF = 4.152)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.511E+020  hours   (1.046E+019 days)
    Half-Life from Model Lake : 2.739E+021  hours   (1.141E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       9.22e-006       0.541        1000       
   Water     29.8            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.64e+003 hr




                    

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