ChemSpider 2D Image | (6R,7R)-7-({[2-(Aminomethyl)phenyl]acetyl}amino)-8-oxo-3-{[(6-oxo-1,6-dihydro-3-pyridazinyl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C21H21N5O5S2

(6R,7R)-7-({[2-(Aminomethyl)phenyl]acetyl}amino)-8-oxo-3-{[(6-oxo-1,6-dihydro-3-pyridazinyl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC21H21N5O5S2
  • Average mass487.552 Da
  • Monoisotopic mass487.098419 Da
  • ChemSpider ID166099
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6R,7R)-7-({[2-(Aminomethyl)phenyl]acetyl}amino)-8-oxo-3-{[(6-oxo-1,6-dihydro-3-pyridazinyl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-7-({[2-(Aminomethyl)phenyl]acetyl}amino)-8-oxo-3-{[(6-oxo-1,6-dihydro-3-pyridazinyl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[(1,6-dihydro-6-oxo-3-pyridazinyl)thio]methyl]-8-oxo-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-7-({2-[2-(aminométhyl)phényl]acétyl}amino)-8-oxo-3-{[(6-oxo-1,6-dihydro-3-pyridazinyl)sulfanyl]méthyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
(6R,7R)-7-({[2-(AMINOMETHYL)PHENYL]ACETYL}AMINO)-8-OXO-3-{[(6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL)SULFANYL]METHYL}-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
(6R,7R)-7-(2-(2-(Aminomethyl)phenyl)acetamido)-8-oxo-3-(((6-oxo-1,6-dihydropyridazin-3-yl)thio)methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
52786-87-5 [RN]
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-(aminomethyl)phenyl)acetyl)amino)-3-(((1,6-dihydro-6-oxo-3-pyridazinyl)thio)methyl)-8-oxo-, (6R-trans)-
7-(o-Aminomethylphenylacetamido)-3-(6-hydroxypyridazin-3-ylthiomethyl)-3-cephem-4-carboxylic acid
BB-S 150
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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: 1.788
Molar Refractivity: 124.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.89
ACD/LogD (pH 5.5): -2.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 205 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 78.7±7.0 dyne/cm
Molar Volume: 293.4±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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  901.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-022  (Modified Grain method)
    Subcooled liquid VP: 5.22E-019 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):  127.3
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3155e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Hydrazines-acid
       Benzyl Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.140E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -25.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2169
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9155  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2427
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6086
 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):  6.96E-017 Pa (5.22E-019 mm Hg)
  Log Koa (Koawin est  ): 24.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E+010 
       Octanol/air (Koa) model:  9.08E+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 = 175.9635 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  1.581E+005
      Log Koc:  5.199 

 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: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.103E+023  hours   (2.96E+022 days)
    Half-Life from Model Lake : 7.749E+024  hours   (3.229E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.38e-007       1.04         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

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