ChemSpider 2D Image | 2,3-Dimethyl-5-nitro-2,3-dihydro-1,4-phthalazinedione | C10H9N3O4

2,3-Dimethyl-5-nitro-2,3-dihydro-1,4-phthalazinedione

  • Molecular FormulaC10H9N3O4
  • Average mass235.196 Da
  • Monoisotopic mass235.059311 Da
  • ChemSpider ID4465716

More details:






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

1,4-Phthalazinedione, 2,3-dihydro-2,3-dimethyl-5-nitro- [ACD/Index Name]
2,3-dimethyl-5-nitro-1,2,3,4-tetrahydrophthalazine-1,4-dione
2,3-Diméthyl-5-nitro-2,3-dihydro-1,4-phtalazinedione [French] [ACD/IUPAC Name]
2,3-Dimethyl-5-nitro-2,3-dihydro-1,4-phthalazindion [German] [ACD/IUPAC Name]
2,3-Dimethyl-5-nitro-2,3-dihydro-1,4-phthalazinedione [ACD/IUPAC Name]
858243-19-3 [RN]
2,3-dimethyl-5-nitro-2,3-dihydrophthalazine-1,4-dione
2,3-dimethyl-5-nitrophthalazine-1,4-dione
MFCD07658430 [MDL number]

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

A4081/0173919 [DBID]
ZINC04783920 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 415.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 204.8±29.3 °C
    Index of Refraction: 1.618
    Molar Refractivity: 57.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.17
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.86
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.86
    Polar Surface Area: 86 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 163.2±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) =  0.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  438.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  183.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.15E-008  (Modified Grain method)
        Subcooled liquid VP: 9.71E-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):  321.1
           log Kow used: 0.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  31517 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.12E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.072E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.29  (KowWin est)
      Log Kaw used:  -10.479  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.769
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3305
       Biowin2 (Non-Linear Model)     :   0.0552
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5098  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4000  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1497
       Biowin6 (MITI Non-Linear Model):   0.0019
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1766
     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):  0.000129 Pa (9.71E-007 mm Hg)
      Log Koa (Koawin est  ): 10.769
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0232 
           Octanol/air (Koa) model:  0.0144 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.456 
           Mackay model           :  0.65 
           Octanol/air (Koa) model:  0.536 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  31.2088 E-12 cm3/molecule-sec
          Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.113 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  37.07
          Log Koc:  1.569 
    
     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: 0.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.106E+009  hours   (4.607E+007 days)
        Half-Life from Model Lake : 1.206E+010  hours   (5.026E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       2.38e-005       8.22         1000       
       Water     45.2            900          1000       
       Soil      54.8            1.8e+003     1000       
       Sediment  0.0883          8.1e+003     0          
         Persistence Time: 990 hr
    
    
    
    
                        

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