ChemSpider 2D Image | N-[(8-Hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]-L-phenylalanine | C20H19NO6

N-[(8-Hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]-L-phenylalanine

  • Molecular FormulaC20H19NO6
  • Average mass369.368 Da
  • Monoisotopic mass369.121246 Da
  • ChemSpider ID19955791

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

L-Phenylalanine, N-((3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, (R)-
L-Phenylalanine, N-[(3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]- [ACD/Index Name]
L-Phenylalanine, N-[(3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, (R)-
N-[(8-Hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]-L-phenylalanin [German] [ACD/IUPAC Name]
N-[(8-Hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]-L-phenylalanine [ACD/IUPAC Name]
N-[(8-Hydroxy-3-méthyl-1-oxo-3,4-dihydro-1H-isochromén-7-yl)carbonyl]-L-phénylalanine [French] [ACD/IUPAC Name]
(2S)-2-[(8-Hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoic acid
(R)-
(R)-N-[(3,4-Dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl) carbonyl]-L-phenylalanine
N-[(8-Hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-3-phenyl-L-alanine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 632.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.2±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 8.00
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 271.3±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-015  (Modified Grain method)
    Subcooled liquid VP: 7.95E-013 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):  10.92
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.498E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -14.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3820
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7622  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0423  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2373
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1918
 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):  1.06E-010 Pa (7.95E-013 mm Hg)
  Log Koa (Koawin est  ): 18.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+004 
       Octanol/air (Koa) model:  8.39E+005 
   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 =  93.4432 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.374 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    :  1198
      Log Koc:  3.079 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.673E+013  hours   (1.114E+012 days)
    Half-Life from Model Lake : 2.916E+014  hours   (1.215E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00155         2.75         1000       
   Water     15.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  1.24            3.24e+003    0          
     Persistence Time: 787 hr

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