ChemSpider 2D Image | N-Phthaloyl-Phe-OH | C17H13NO4

N-Phthaloyl-Phe-OH

  • Molecular FormulaC17H13NO4
  • Average mass295.289 Da
  • Monoisotopic mass295.084473 Da
  • ChemSpider ID296146
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid [ACD/IUPAC Name]
(2S)-2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropansäure [German] [ACD/IUPAC Name]
2H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-α-(phenylmethyl)-, (αS)- [ACD/Index Name]
5123-55-7 [RN]
Acide (2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phénylpropanoïque [French] [ACD/IUPAC Name]
MFCD00069738 [MDL number]
N-Phthaloyl-(S)-phenylalanine
N-Phthaloyl-L-phenylalanine
N-Phthaloyl-Phe-OH
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
More...

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

79950_FLUKA [DBID]
NCGC00013262 [DBID]
NCIStruc1_000419 [DBID]
NCIStruc2_000615 [DBID]
NSC-19760 [DBID]
NSC338600 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 498.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 255.0±26.8 °C
Index of Refraction: 1.660
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 9.58
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 210.0±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-011  (Modified Grain method)
    Subcooled liquid VP: 2.2E-009 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):  44.62
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.91 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -10.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8624
   Biowin2 (Non-Linear Model)     :   0.8623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8584  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0176
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0945
 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):  2.93E-007 Pa (2.2E-009 mm Hg)
  Log Koa (Koawin est  ): 13.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  13.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6007 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.52
      Log Koc:  1.980 

 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: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.818E+009  hours   (1.174E+008 days)
    Half-Life from Model Lake : 3.074E+010  hours   (1.281E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.00393         8.67         1000       
   Water     17.2            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.234           3.24e+003    0          
     Persistence Time: 768 hr




                    

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