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ChemSpider 2D Image | Methyl (2E,4E)-4-[(1S,6R)-6-hydroxy-1-{(R)-hydroxy[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl}-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]dec-5-ylidene]-2-butenoate | C19H26N2O9

Methyl (2E,4E)-4-[(1S,6R)-6-hydroxy-1-{(R)-hydroxy[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl}-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]dec-5-ylidene]-2-butenoate

Molecular FormulaC₁₉H₂₆N₂O₉
Average mass426.418 Da
Monoisotopic mass426.163818 Da
ChemSpider ID8773872

- Double-bond stereo
- 4 of 4 defined stereocentres

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Names and Synonyms

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

(2E,4E)-4-[(1S,6R)-6-Hydroxy-1-{(R)-hydroxy[(4S)-2,2,4-triméthyl-1,3-dioxolan-4-yl]méthyl}-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]déc-5-ylidène]-2-buténoate de méthyle [French] [ACD/IUPAC Name]

2-Butenoic acid, 4-[(1S,6R)-6-hydroxy-1-[(R)-hydroxy[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]dec-5-ylidene]-, methyl ester, (2E,4E)- [ACD/Index Name]

Methyl (2E,4E)-4-[(1S,6R)-6-hydroxy-1-{(R)-hydroxy[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl}-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]dec-5-ylidene]-2-butenoate [ACD/IUPAC Name]

Methyl-(2E,4E)-4-[(1S,6R)-6-hydroxy-1-{(R)-hydroxy[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl}-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]dec-5-yliden]-2-butenoat [German] [ACD/IUPAC Name]

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.4±0.1 g/cm³
Boiling Point:	726.8±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization:	121.2±6.0 kJ/mol
Flash Point:	393.3±32.9 °C
Index of Refraction:	1.592
Molar Refractivity:	102.0±0.3 cm³
#H bond acceptors:	11
#H bond donors:	4
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	1.65
ACD/LogD (pH 5.5):	1.01
ACD/BCF (pH 5.5):	3.47
ACD/KOC (pH 5.5):	84.83
ACD/LogD (pH 7.4):	1.00
ACD/BCF (pH 7.4):	3.36
ACD/KOC (pH 7.4):	82.12
Polar Surface Area:	153 Å²
Polarizability:	40.4±0.5 10^-24cm³
Surface Tension:	61.5±3.0 dyne/cm
Molar Volume:	301.7±3.0 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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-019  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  5.078
       log Kow used: 3.06 (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:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.000E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -13.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4801
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5741  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5053
   Biowin6 (MITI Non-Linear Model):   0.0748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1685
 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):  5.73E-014 Pa (4.3E-016 mm Hg)
  Log Koa (Koawin est  ): 16.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E+007 
       Octanol/air (Koa) model:  9.95E+003 
   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 = 195.1481 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.354E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.348  years  
  Kb Half-Life at pH 7:      23.480  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.659 (BCF = 45.55)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.747E+012  hours   (7.28E+010 days)
    Half-Life from Model Lake : 1.906E+013  hours   (7.942E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.0126          1.05         1000       
   Water     9.34            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  0.307           3.89e+004    0          
     Persistence Time: 3.77e+003 hr

Click to predict properties on the Chemicalize site

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Methyl (2E,4E)-4-[(1S,6R)-6-hydroxy-1-{(R)-hydroxy[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl}-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]dec-5-ylidene]-2-butenoate

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