ChemSpider 2D Image | ETHYL 3,4-DIHYDRO-4-OXO-1-PHTHALAZINEACETATE | C12H12N2O3

ETHYL 3,4-DIHYDRO-4-OXO-1-PHTHALAZINEACETATE

  • Molecular FormulaC12H12N2O3
  • Average mass232.235 Da
  • Monoisotopic mass232.084793 Da
  • ChemSpider ID309435

More details:

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

(4-Oxo-3,4-dihydro-1-phtalazinyl)acétate d'éthyle [French] [ACD/IUPAC Name]
1-Phthalazineacetic acid, 3,4-dihydro-4-oxo-, ethyl ester [ACD/Index Name]
25947-13-1 [RN]
Ethyl (4-oxo-3,4-dihydro-1-phthalazinyl)acetate [ACD/IUPAC Name]
ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate
ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate
ETHYL 3,4-DIHYDRO-4-OXO-1-PHTHALAZINEACETATE
Ethyl-(4-oxo-3,4-dihydro-1-phthalazinyl)acetat [German] [ACD/IUPAC Name]
MFCD00024142 [MDL number]
(4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid ethyl ester
More...

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

Maybridge1_004816 [DBID]
NSC408028 [DBID]
ZINC00161321 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.609
    Molar Refractivity: 61.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 4.97
    ACD/KOC (pH 5.5): 109.75
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.97
    ACD/KOC (pH 7.4): 109.74
    Polar Surface Area: 68 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 178.4±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 6.36E-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):  385.9
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  458.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -9.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8112
   Biowin2 (Non-Linear Model)     :   0.9779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8262  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4971
   Biowin6 (MITI Non-Linear Model):   0.4076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5986
 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):  8.48E-005 Pa (6.36E-007 mm Hg)
  Log Koa (Koawin est  ): 11.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0354 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.561 
       Mackay model           :  0.739 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4338 E-12 cm3/molecule-sec
      Half-Life =     0.935 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.65 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  305.5
      Log Koc:  2.485 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.825E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.742  years  
  Kb Half-Life at pH 7:      57.424  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.999 (BCF = 9.986)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.794E+007  hours   (4.081E+006 days)
    Half-Life from Model Lake : 1.068E+009  hours   (4.452E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.000468        22.5         1000       
   Water     20.7            360          1000       
   Soil      79.2            720          1000       
   Sediment  0.0942          3.24e+003    0          
     Persistence Time: 731 hr

    Click to predict properties on the Chemicalize site


    Advertisement