ChemSpider 2D Image | Phthaloyl-DL-alanine | C11H9NO4

Phthaloyl-DL-alanine

  • Molecular FormulaC11H9NO4
  • Average mass219.193 Da
  • Monoisotopic mass219.053162 Da
  • ChemSpider ID78381

More details:

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

19506-87-7 [RN]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propansäure [German] [ACD/IUPAC Name]
2-(1,3-dioxoisoindolin-2-yl)propanoic acid
243-117-4 [EINECS]
2H-Isoindole-2-acetic acid, 1,3-dihydro-α-methyl-1,3-dioxo- [ACD/Index Name]
2-Phthalimidopropionic acid
Acide 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoïque [French] [ACD/IUPAC Name]
Phthaloyl-DL-alanine
(S)-2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-propionic acid
More...

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

MFCD00023061 [DBID]
AE-641/02488026 [DBID]
CBDivE_002608 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
MLS000530163 [DBID]
NSC13404 [DBID]
NSC236670 [DBID]
SMR000135140 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 407.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 200.5±24.0 °C
Index of Refraction: 1.629
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.27
ACD/LogD (pH 7.4): -2.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 68.4±3.0 dyne/cm
Molar Volume: 149.3±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-009  (Modified Grain method)
    Subcooled liquid VP: 2.95E-007 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):  3409
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7460.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.256E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -9.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7159
   Biowin2 (Non-Linear Model)     :   0.6316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0794  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9171  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2238
   Biowin6 (MITI Non-Linear Model):   0.0938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3957
 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):  3.93E-005 Pa (2.95E-007 mm Hg)
  Log Koa (Koawin est  ): 10.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  0.0206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  0.622 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4020 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.961E+008  hours   (8.171E+006 days)
    Half-Life from Model Lake : 2.139E+009  hours   (8.914E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000471        11.5         1000       
   Water     32.9            360          1000       
   Soil      67              720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 622 hr

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