ChemSpider 2D Image | (6R,7R)-7-{[(2R)-2-Amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino}-8-oxo-3-[(1Z)-1-propen-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C19H19N5O4S2

(6R,7R)-7-{[(2R)-2-Amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino}-8-oxo-3-[(1Z)-1-propen-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC19H19N5O4S2
  • Average mass445.515 Da
  • Monoisotopic mass445.087830 Da
  • ChemSpider ID4944388

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6R,7R)-7-{[(2R)-2-Amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino}-8-oxo-3-[(1Z)-1-propen-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-7-{[(2R)-2-Amino-2-(2-amino-1,3-benzothiazol-6-yl)acetyl]amino}-8-oxo-3-[(1Z)-1-propen-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
120635-27-0 [RN]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-(2-amino-6-benzothiazolyl)acetyl]amino]-8-oxo-3-[(1Z)-1-propen-1-yl]-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-7-{[(2R)-2-amino-2-(2-amino-1,3-benzothiazol-6-yl)acétyl]amino}-8-oxo-3-[(1Z)-1-propén-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((amino(2-amino-6-benzothiazolyl)acetyl)amino)-8-oxo-3-(1-propenyl)-, (6R-(3(Z),6α,7β(R*)))-
7-(2-Amino-2-(2-aminobenzothiazol-6-yl-acetoamide))-3-(1-propen-1-yl)-3-cephen-4-carboxylic acid
Bay v 3522
Bay v-3522

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

75HLV3QOH7 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.779
Molar Refractivity: 115.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.47
ACD/LogD (pH 5.5): -2.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 205 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 98.4±5.0 dyne/cm
Molar Volume: 276.2±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  787.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-019  (Modified Grain method)
    Subcooled liquid VP: 7.19E-016 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):  156
       log Kow used: 1.18 (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:
       Aliphatic Amines-acid
       Aromatic Amines-acid
       Benzyl Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.411E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -22.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9485
   Biowin2 (Non-Linear Model)     :   0.8711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9363  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2309
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7344
 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):  9.59E-014 Pa (7.19E-016 mm Hg)
  Log Koa (Koawin est  ): 23.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E+007 
       Octanol/air (Koa) model:  1.06E+011 
   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 = 292.5621 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.323 Min
   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    :  2.306E+004
      Log Koc:  4.363 

 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: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.442E+021  hours   (6.008E+019 days)
    Half-Life from Model Lake : 1.573E+022  hours   (6.554E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.19e-008       0.419        1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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