ChemSpider 2D Image | 3-(3-ethyl-4-oxophthalazin-1-yl)propanoic acid | C13H14N2O3

3-(3-ethyl-4-oxophthalazin-1-yl)propanoic acid

  • Molecular FormulaC13H14N2O3
  • Average mass246.262 Da
  • Monoisotopic mass246.100449 Da
  • ChemSpider ID963203

More details:

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

1-Phthalazinepropanoic acid, 3-ethyl-3,4-dihydro-4-oxo- [ACD/Index Name]
3-(3-Ethyl-4-oxo-3,4-dihydro-1-phthalazinyl)propanoic acid [ACD/IUPAC Name]
3-(3-Ethyl-4-oxo-3,4-dihydro-1-phthalazinyl)propansäure [German] [ACD/IUPAC Name]
3-(3-ethyl-4-oxo-3,4-dihydrophthalazin-1-yl)propanoic acid
3-(3-Ethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-propionic acid
3-(3-ethyl-4-oxophthalazin-1-yl)propanoic acid
356790-59-5 [RN]
Acide 3-(3-éthyl-4-oxo-3,4-dihydro-1-phtalazinyl)propanoïque [French] [ACD/IUPAC Name]
3-(3-ETHYL-4-OXO-3,4-DIHYDRO-PHTHALAZIN-1-YL)-PROPIONICACID
3-(3-ethyl-4-oxo-3-hydrophthalazinyl)propanoic acid

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

BAS 02824445 [DBID]
MFCD01192102 [DBID]
MLS000035482 [DBID]
SMR000123061 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 454.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 228.9±29.3 °C
    Index of Refraction: 1.614
    Molar Refractivity: 66.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.81
    ACD/LogD (pH 5.5): -0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.69
    ACD/LogD (pH 7.4): -2.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 70 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 191.4±7.0 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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-006 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):  142.7
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  383.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.609E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -11.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7030
   Biowin2 (Non-Linear Model)     :   0.5386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0196  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8780  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3422
   Biowin6 (MITI Non-Linear Model):   0.1597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6395
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 14.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  30.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7073 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.1
      Log Koc:  2.137 

 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: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.108E+010  hours   (4.618E+008 days)
    Half-Life from Model Lake : 1.209E+011  hours   (5.038E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       2.98e-006       9.99         1000       
   Water     18.1            360          1000       
   Soil      81.8            720          1000       
   Sediment  0.153           3.24e+003    0          
     Persistence Time: 760 hr

    Click to predict properties on the Chemicalize site


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