ChemSpider 2D Image | (3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetic acid | C11H10N2O3

(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetic acid

  • Molecular FormulaC11H10N2O3
  • Average mass218.209 Da
  • Monoisotopic mass218.069138 Da
  • ChemSpider ID616045

More details:

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

(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetic acid [ACD/IUPAC Name]
(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)essigsäure [German] [ACD/IUPAC Name]
(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid
(3-Methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)acetic acid
(3-Methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid
1-Phthalazineacetic acid, 3,4-dihydro-3-methyl-4-oxo- [ACD/Index Name]
2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid
28081-52-9 [RN]
Acide (3-méthyl-4-oxo-3,4-dihydro-1-phtalazinyl)acétique [French] [ACD/IUPAC Name]
(3-Methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-aceti
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01192103 [DBID]
BAS 02824453 [DBID]
BIM-0025470.P001 [DBID]
CBMicro_025585 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 436.5±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 217.8±29.3 °C
    Index of Refraction: 1.642
    Molar Refractivity: 57.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.11
    ACD/LogD (pH 5.5): -1.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 70 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 159.2±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-007  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  1397
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4029.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.507E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -11.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7163
   Biowin2 (Non-Linear Model)     :   0.6349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0816  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9185  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3268
   Biowin6 (MITI Non-Linear Model):   0.1532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5876
 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):  0.000539 Pa (4.04E-006 mm Hg)
  Log Koa (Koawin est  ): 13.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00557 
       Octanol/air (Koa) model:  5.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.167 
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8552 E-12 cm3/molecule-sec
      Half-Life =     0.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.46
      Log Koc:  1.585 

 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: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.836E+010  hours   (7.651E+008 days)
    Half-Life from Model Lake : 2.003E+011  hours   (8.347E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       1.21e-006       12.3         1000       
   Water     27.3            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 668 hr

    Click to predict properties on the Chemicalize site


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