ChemSpider 2D Image | Benzyl (2E,4E)-4-{(1S,6R)-6-hydroxy-8,10-dioxo-1-[(1R,2R)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]dec-5-ylidene}-2-butenoate | C22H26N2O9

Benzyl (2E,4E)-4-{(1S,6R)-6-hydroxy-8,10-dioxo-1-[(1R,2R)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]dec-5-ylidene}-2-butenoate

  • Molecular FormulaC22H26N2O9
  • Average mass462.450 Da
  • Monoisotopic mass462.163818 Da
  • ChemSpider ID8941783

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2E,4E)-4-{(1S,6R)-6-Hydroxy-8,10-dioxo-1-[(1R,2R)-1,2,3-trihydroxy-2-méthylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]déc-5-ylidène}-2-buténoate de benzyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 4-[(1S,6R)-6-hydroxy-8,10-dioxo-1-[(1R,2R)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]dec-5-ylidene]-, phenylmethyl ester, (2E,4E)- [ACD/Index Name]
Benzyl (2E,4E)-4-{(1S,6R)-6-hydroxy-8,10-dioxo-1-[(1R,2R)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]dec-5-ylidene}-2-butenoate [ACD/IUPAC Name]
Benzyl-(2E,4E)-4-{(1S,6R)-6-hydroxy-8,10-dioxo-1-[(1R,2R)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]dec-5-yliden}-2-butenoat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 872.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.9±3.0 kJ/mol
Flash Point: 481.6±34.3 °C
Index of Refraction: 1.669
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.39
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.85
Polar Surface Area: 175 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 82.6±3.0 dyne/cm
Molar Volume: 306.7±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-023  (Modified Grain method)
    Subcooled liquid VP: 3.48E-020 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):  49.34
       log Kow used: 1.64 (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 :   1.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.431E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -14.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6683
   Biowin2 (Non-Linear Model)     :   0.7924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9059  (months      )
   Biowin4 (Primary Survey Model) :   3.6141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5025
   Biowin6 (MITI Non-Linear Model):   0.1067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0686
 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):  4.64E-018 Pa (3.48E-020 mm Hg)
  Log Koa (Koawin est  ): 15.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E+011 
       Octanol/air (Koa) model:  1.41E+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 = 208.2431 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 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    :  25.59
      Log Koc:  1.408 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.959E-002  L/mol-sec
  Kb Half-Life at pH 8:     271.133  days   
  Kb Half-Life at pH 7:       7.423  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.087 (BCF = 0.8191)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.769E+012  hours   (2.821E+011 days)
    Half-Life from Model Lake : 7.385E+013  hours   (3.077E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0474          0.997        1000       
   Water     37.9            1.44e+003    1000       
   Soil      61.9            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 957 hr

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