ChemSpider 2D Image | 8-Methoxy-6-oxo-6H-benzo[c]chromen-3-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alaninate | C22H23NO7

8-Methoxy-6-oxo-6H-benzo[c]chromen-3-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alaninate

  • Molecular FormulaC22H23NO7
  • Average mass413.421 Da
  • Monoisotopic mass413.147461 Da
  • ChemSpider ID1383362
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

8-Methoxy-6-oxo-6H-benzo[c]chromen-3-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alaninate [ACD/IUPAC Name]
8-Methoxy-6-oxo-6H-benzo[c]chromen-3-yl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alaninat [German] [ACD/IUPAC Name]
L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-, 8-methoxy-6-oxo-6H-dibenzo[b,d]pyran-3-yl ester [ACD/Index Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-alaninate de 8-méthoxy-6-oxo-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
(8-methoxy-6-oxobenzo[c]chromen-3-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
(S)-8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-((tert-butoxycarbonyl)amino)propanoate
2-tert-Butoxycarbonylamino-propionic acid 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl ester
8-METHOXY-6-OXO-6H-BENZO[C]CHROMEN-3-YL (2S)-2-{[(TERT-BUTOXY)CARBONYL]AMINO}PROPANOATE
8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl N-(tert-butoxycarbonyl)-L-alaninate
8-methoxy-6-oxobenzo[c]chromen-3-yl (2S)-2-[(tert-butoxy)carbonylamino]propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02092185 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 603.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.5±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1610.16
ACD/KOC (pH 5.5): 6871.85
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1609.62
ACD/KOC (pH 7.4): 6869.56
Polar Surface Area: 100 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 327.0±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-008 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):  0.9246
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3697 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -9.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9266
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2490  (months      )
   Biowin4 (Primary Survey Model) :   3.8265  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3836
   Biowin6 (MITI Non-Linear Model):   0.1264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0470
 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):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 13.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  20.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.9808 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.910000 E-17 cm3/molecule-sec
      Half-Life =     0.394 Days (at 7E11 mol/cm3)
      Half-Life =      9.452 Hrs
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2998
      Log Koc:  3.477 

 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 = 2.399 (BCF = 250.4)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.89E+008  hours   (1.621E+007 days)
    Half-Life from Model Lake : 4.244E+009  hours   (1.768E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.000848        0.983        1000       
   Water     8.62            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.71            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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