ChemSpider 2D Image | 3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alaninate | C26H27NO8

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alaninate

  • Molecular FormulaC26H27NO8
  • Average mass481.495 Da
  • Monoisotopic mass481.173676 Da
  • ChemSpider ID1399443

  • defined stereocentres - 1 of 1 defined stereocentres

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

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alaninate [ACD/IUPAC Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alaninat [German] [ACD/IUPAC Name]
L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-alaninate de 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-méthyl-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
(S)-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl 2-((tert-butoxycarbonyl)amino)propanoate
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
262428-32-0 [RN]
2-tert-Butoxycarbonylamino-propionic acid 3-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl ester
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl N-(tert-butoxycarbonyl)-L-alaninate
3-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-methyl-4-oxochromen-7-yl (2S)-2-[(tert-butoxy)carbonylamino]propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02124130 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 643.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.7±31.5 °C
    Index of Refraction: 1.575
    Molar Refractivity: 124.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 728.37
    ACD/KOC (pH 5.5): 3894.69
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 728.18
    ACD/KOC (pH 7.4): 3893.66
    Polar Surface Area: 109 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 375.6±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-012  (Modified Grain method)
    Subcooled liquid VP: 9.83E-010 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):  0.778
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.743 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.893E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -12.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0321
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9185  (months      )
   Biowin4 (Primary Survey Model) :   3.4576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0025
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3653
 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):  1.31E-007 Pa (9.83E-010 mm Hg)
  Log Koa (Koawin est  ): 16.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.9 
       Octanol/air (Koa) model:  5.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.5691 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.645 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    30.874998 E-17 cm3/molecule-sec
      Half-Life =     0.037 Days (at 7E11 mol/cm3)
      Half-Life =     53.449 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204
      Log Koc:  2.310 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.581E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.108  days   
  Kb Half-Life at pH 7:      31.080  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.239 (BCF = 17.34)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.016E+011  hours   (1.257E+010 days)
    Half-Life from Model Lake :  3.29E+012  hours   (1.371E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       2.93e-005       0.453        1000       
   Water     9.02            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.03            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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