ChemSpider 2D Image | Oxagrelate | C14H16N2O4

Oxagrelate

  • Molecular FormulaC14H16N2O4
  • Average mass276.288 Da
  • Monoisotopic mass276.110992 Da
  • ChemSpider ID38263

More details:






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

1-(Hydroxyméthyl)-5,7-diméthyl-4-oxo-3,4-dihydro-6-phtalazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3,4-Dihydro-1-(hydroxymethyl)-5,7-dimethyl-4-oxo-6-phthalazinecarboxylic Acid Ethyl Ester
5187
56611-65-5 [RN]
6-Phthalazinecarboxylic acid, 3,4-dihydro-1-(hydroxymethyl)-5,7-dimethyl-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 1-(hydroxymethyl)-5,7-dimethyl-4-oxo-3,4-dihydro-6-phthalazinecarboxylate [ACD/IUPAC Name]
ethyl 1-(hydroxymethyl)-5,7-dimethyl-4-oxo-3,4-dihydrophthalazine-6-carboxylate
ethyl 4-hydroxy-1-(hydroxymethyl)-5,7-dimethylphthalazine-6-carboxylate
Ethyl-1-(hydroxymethyl)-5,7-dimethyl-4-oxo-3,4-dihydro-6-phthalazincarboxylat [German] [ACD/IUPAC Name]
Oxagrelate [INN] [USAN]
More...

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

BRN 0811823 [DBID]
EG 626 [DBID]
EG-626 [DBID]
NSC305351 [DBID]
SC 32840 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.610
Molar Refractivity: 71.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.03
ACD/KOC (pH 5.5): 181.24
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.03
ACD/KOC (pH 7.4): 181.23
Polar Surface Area: 88 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 206.1±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-013  (Modified Grain method)
    Subcooled liquid VP: 7.94E-011 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):  254.5
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3887.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.813E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -13.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0583
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5854
   Biowin6 (MITI Non-Linear Model):   0.4044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2741
 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):  1.06E-008 Pa (7.94E-011 mm Hg)
  Log Koa (Koawin est  ): 15.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  283 
       Octanol/air (Koa) model:  736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2220 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.67
      Log Koc:  1.650 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-001  L/mol-sec
  Kb Half-Life at pH 8:      41.047  days   
  Kb Half-Life at pH 7:       1.124  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.291 (BCF = 1.955)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.847E+011  hours   (3.686E+010 days)
    Half-Life from Model Lake : 9.651E+012  hours   (4.021E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.000162        12.7         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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