ChemSpider 2D Image | 3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl N-[(benzyloxy)carbonyl]-beta-alaninate | C28H25NO6

3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl N-[(benzyloxy)carbonyl]-β-alaninate

  • Molecular FormulaC28H25NO6
  • Average mass471.501 Da
  • Monoisotopic mass471.168182 Da
  • ChemSpider ID1384052

More details:

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

3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl N-[(benzyloxy)carbonyl]-β-alaninate [ACD/IUPAC Name]
3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl-N-[(benzyloxy)carbonyl]-β-alaninat [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]-β-alaninate de 3-benzyl-4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
β-Alanine, N-[(phenylmethoxy)carbonyl]-, 4-methyl-2-oxo-3-(phenylmethyl)-2H-1-benzopyran-7-yl ester [ACD/Index Name]
(3-benzyl-4-methyl-2-oxochromen-7-yl) 3-(phenylmethoxycarbonylamino)propanoate
3-BENZYL-4-METHYL-2-OXO-2H-CHROMEN-7-YL 3-{[(BENZYLOXY)CARBONYL]AMINO}PROPANOATE
3-BENZYL-4-METHYL-2-OXOCHROMEN-7-YL 3-{[(BENZYLOXY)CARBONYL]AMINO}PROPANOATE
3-Benzyloxycarbonylamino-propionic acid 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl ester
4-methyl-2-oxo-3-benzylchromen-7-yl 3-[(phenylmethoxy)carbonylamino]propanoate
858748-61-5 [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: 682.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 366.4±31.5 °C
    Index of Refraction: 1.610
    Molar Refractivity: 128.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.88
    ACD/LogD (pH 5.5): 5.29
    ACD/BCF (pH 5.5): 6177.38
    ACD/KOC (pH 5.5): 17990.77
    ACD/LogD (pH 7.4): 5.29
    ACD/BCF (pH 7.4): 6177.17
    ACD/KOC (pH 7.4): 17990.18
    Polar Surface Area: 91 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 371.5±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-013  (Modified Grain method)
    Subcooled liquid VP: 6.18E-011 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):  0.009688
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0073195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -13.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2618
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0481
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2188
 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):  8.24E-009 Pa (6.18E-011 mm Hg)
  Log Koa (Koawin est  ): 18.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  364 
       Octanol/air (Koa) model:  2.32E+006 
   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 =  67.3655 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.905 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 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    :  7.779E+005
      Log Koc:  5.891 

 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 = 3.854 (BCF = 7143)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.054E+011  hours   (2.522E+010 days)
    Half-Life from Model Lake : 6.604E+012  hours   (2.752E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.000214        0.287        1000       
   Water     3.61            900          1000       
   Soil      49.7            1.8e+003     1000       
   Sediment  46.6            8.1e+003     0          
     Persistence Time: 3.23e+003 hr

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