ChemSpider 2D Image | 4-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninate | C28H31NO6

4-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninate

  • Molecular FormulaC28H31NO6
  • Average mass477.549 Da
  • Monoisotopic mass477.215149 Da
  • ChemSpider ID1408716

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninate [ACD/IUPAC Name]
4-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninat [German] [ACD/IUPAC Name]
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-, 7,8,9,10-tetrahydro-4-methyl-6-oxo-6H-dibenzo[b,d]pyran-3-yl ester [ACD/Index Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-phénylalaninate de 4-méthyl-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
(S)-4-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl 2-((tert-butoxycarbonyl)amino)-3-phenylpropanoate
2-tert-Butoxycarbonylamino-3-phenyl-propionic acid 4-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl ester
4-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl N-(tert-butoxycarbonyl)-L-phenylalaninate
4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-3-yl (2S)-2-[(tert-butoxy)carbonylamino]-3-phenylpropanoate
956044-31-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 669.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±3.0 kJ/mol
    Flash Point: 359.0±31.5 °C
    Index of Refraction: 1.597
    Molar Refractivity: 130.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.67
    ACD/LogD (pH 5.5): 6.13
    ACD/BCF (pH 5.5): 26741.84
    ACD/KOC (pH 5.5): 51353.31
    ACD/LogD (pH 7.4): 6.13
    ACD/BCF (pH 7.4): 26734.41
    ACD/KOC (pH 7.4): 51339.05
    Polar Surface Area: 91 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 53.7±5.0 dyne/cm
    Molar Volume: 381.8±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-012  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  0.001135
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.142E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -10.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0016
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0377  (months      )
   Biowin4 (Primary Survey Model) :   3.5247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0758
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9825
 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):  4.08E-008 Pa (3.06E-010 mm Hg)
  Log Koa (Koawin est  ): 17.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.5 
       Octanol/air (Koa) model:  5.26E+004 
   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 = 132.5853 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   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    :  3.283E+005
      Log Koc:  5.516 

 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 = 4.659 (BCF = 4.558e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+009  hours   (5.126E+007 days)
    Half-Life from Model Lake : 1.342E+010  hours   (5.592E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.000263        0.0255       1000       
   Water     1.59            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.56e+003 hr

    Click to predict properties on the Chemicalize site


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