ChemSpider 2D Image | Ethyl N-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]phenylalaninate | C22H23NO6

Ethyl N-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]phenylalaninate

  • Molecular FormulaC22H23NO6
  • Average mass397.421 Da
  • Monoisotopic mass397.152527 Da
  • ChemSpider ID529967

More details:






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

Ethyl N-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]phenylalaninate [ACD/IUPAC Name]
Ethyl-N-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]phenylalaninat [German] [ACD/IUPAC Name]
N-[(8-Hydroxy-3-méthyl-1-oxo-3,4-dihydro-1H-isochromén-7-yl)carbonyl]phénylalaninate d'éthyle [French] [ACD/IUPAC Name]
Phenylalanine, N-[(3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, ethyl ester [ACD/Index Name]
18420-71-8 [RN]
Ethyl 2-([(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]amino)-3-phenylpropanoate
Ethyl 2-(8-hydroxy-3-methyl-1-oxoisochroman-7-carboxamido)-3-phenylpropanoate
ETHYL 2-[(8-HYDROXY-3-METHYL-1-OXO-ISOCHROMAN-7-CARBONYL)AMINO]-3-PHENYL-PROPANOATE
l-Phenylalanine, N-[(3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, ethyl ester, (R)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 322.6±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 105.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1131.85
ACD/KOC (pH 5.5): 5333.38
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 859.97
ACD/KOC (pH 7.4): 4052.26
Polar Surface Area: 102 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 313.2±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-015  (Modified Grain method)
    Subcooled liquid VP: 3.25E-012 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):  1.592
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.605E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -12.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4701
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8452  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3663
   Biowin6 (MITI Non-Linear Model):   0.1359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2603
 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):  4.33E-010 Pa (3.25E-012 mm Hg)
  Log Koa (Koawin est  ): 16.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E+003 
       Octanol/air (Koa) model:  1.16E+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 =  90.2801 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.183E+004
      Log Koc:  4.073 

 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 = 2.798 (BCF = 628.8)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.521E+010  hours   (2.717E+009 days)
    Half-Life from Model Lake : 7.113E+011  hours   (2.964E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0365          2.84         1000       
   Water     11.6            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  9.54            8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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