ChemSpider 2D Image | (3R)-3-[(3R,5S)-7-Oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]seryl-(3S)-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]serine | C16H22N4O9

(3R)-3-[(3R,5S)-7-Oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]seryl-(3S)-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]serine

  • Molecular FormulaC16H22N4O9
  • Average mass414.367 Da
  • Monoisotopic mass414.138672 Da
  • ChemSpider ID389925

  • defined stereocentres - 4 of 8 defined stereocentres

More details:

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

(3R)-3-[(3R,5S)-7-Oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]seryl-(3S)-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]serin [German] [ACD/IUPAC Name]
(3R)-3-[(3R,5S)-7-Oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]seryl-(3S)-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]serine [ACD/IUPAC Name]
(3R)-3-[(3R,5S)-7-Oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]séryl-(3S)-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]sérine [French] [ACD/IUPAC Name]
Serine, (3R)-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]seryl-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]-, (3S)- [ACD/Index Name]
103059-93-4 [RN]
2-{2-AMINO-3-HYDROXY-3-[(3R,5S)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTAN-3-YL]PROPANAMIDO}-3-HYDROXY-3-[(3R,5S)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTAN-3-YL]PROPANOIC ACID
Clavamycin A
Serine, 3-(7-oxo-4-oxa-1-azabicyclo(3.2.0)hept-3-yl)-N-(3-(7-oxo-4-oxa-1- azabicyclo(3.2.0)hept-3-yl)seryl)-

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

C06667 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 921.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.1±6.0 kJ/mol
Flash Point: 510.9±34.3 °C
Index of Refraction: 1.694
Molar Refractivity: 91.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -3.68
ACD/LogD (pH 5.5): -5.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 103.7±5.0 dyne/cm
Molar Volume: 238.1±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) =  -5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  753.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-023  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  1e+006
       log Kow used: -5.76 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.413E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.76  (KowWin est)
  Log Kaw used:  -29.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0300
   Biowin2 (Non-Linear Model)     :   0.9112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8125  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5345  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3249
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7381
 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):  3.59E-017 Pa (2.69E-019 mm Hg)
  Log Koa (Koawin est  ): 23.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+010 
       Octanol/air (Koa) model:  1.92E+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 = 203.3722 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 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    :  10
      Log Koc:  1.000 

 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: -5.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.191E+028  hours   (9.128E+026 days)
    Half-Life from Model Lake :  2.39E+029  hours   (9.958E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.29e-011       1.26         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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