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Search term: 9054-89-1 (Found by synonym)
ChemSpider 2D Image | 3-Nitro-1,2-naphthalenedione | C10H5NO4

3-Nitro-1,2-naphthalenedione

  • Molecular FormulaC10H5NO4
  • Average mass203.151 Da
  • Monoisotopic mass203.021851 Da
  • ChemSpider ID305247

More details:

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

1,2-Naphthalenedione, 3-nitro- [ACD/Index Name]
3-Nitro-1,2-naphtalènedione [French] [ACD/IUPAC Name]
3-Nitro-1,2-naphthalenedione [ACD/IUPAC Name]
3-Nitro-1,2-naphthalindion [German] [ACD/IUPAC Name]
1,2-NAPHTHALENEDIONE,3-NITRO-
3-nitro-1,2-naphthoquinone
3-nitronaphthalene-1,2-dione
7474-84-2 [RN]
9054-89-1 [RN]
MFCD00454273
More...

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

NCI60_003760 [DBID]
NSC401101 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 359.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 183.5±20.7 °C
    Index of Refraction: 1.641
    Molar Refractivity: 49.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.51
    ACD/KOC (pH 5.5): 147.33
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.51
    ACD/KOC (pH 7.4): 147.33
    Polar Surface Area: 80 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 64.1±5.0 dyne/cm
    Molar Volume: 136.3±5.0 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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-006  (Modified Grain method)
    Subcooled liquid VP: 7.23E-005 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):  187.6
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  665.62 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.350E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -9.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6508
   Biowin2 (Non-Linear Model)     :   0.5309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7502  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1468
   Biowin6 (MITI Non-Linear Model):   0.0557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3808
 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):  0.00964 Pa (7.23E-005 mm Hg)
  Log Koa (Koawin est  ): 11.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000311 
       Octanol/air (Koa) model:  0.228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8841 E-12 cm3/molecule-sec
      Half-Life =     1.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.280 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.210000 E-17 cm3/molecule-sec
      Half-Life =     5.457 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.54
      Log Koc:  1.372 

 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 = 1.069 (BCF = 11.71)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.587E+008  hours   (6.611E+006 days)
    Half-Life from Model Lake : 1.731E+009  hours   (7.211E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       9.84e-005       26.1         1000       
   Water     20              360          1000       
   Soil      79.9            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 739 hr

    Click to predict properties on the Chemicalize site


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