ChemSpider 2D Image | Methyl 1-nitro-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate | C16H9NO6

Methyl 1-nitro-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate

  • Molecular FormulaC16H9NO6
  • Average mass311.246 Da
  • Monoisotopic mass311.042999 Da
  • ChemSpider ID2114719

More details:

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

1-Nitro-9,10-dioxo-9,10-dihydro-2-anthracènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Nitro-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid methyl ester
2-Anthracenecarboxylic acid, 9,10-dihydro-1-nitro-9,10-dioxo-, methyl ester [ACD/Index Name]
Methyl 1-nitro-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate [ACD/IUPAC Name]
Methyl-1-nitro-9,10-dioxo-9,10-dihydro-2-anthracencarboxylat [German] [ACD/IUPAC Name]

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

BAS 00104858 [DBID]
BIM-0015684.P001 [DBID]
CBMicro_015843 [DBID]
EU-0033782 [DBID]
ZINC03897242 [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: 533.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 245.6±32.1 °C
Index of Refraction: 1.659
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 199.07
ACD/KOC (pH 5.5): 1539.00
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 199.07
ACD/KOC (pH 7.4): 1539.00
Polar Surface Area: 106 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 208.8±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-009  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  0.9194
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -11.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4822
   Biowin2 (Non-Linear Model)     :   0.3217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2275
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6421
 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):  2.25E-005 Pa (1.69E-007 mm Hg)
  Log Koa (Koawin est  ): 14.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  74.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.828 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9878 E-12 cm3/molecule-sec
      Half-Life =    10.828 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.6
      Log Koc:  2.020 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.913E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.193  days   
  Kb Half-Life at pH 7:      41.926  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.768 (BCF = 5.86)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+010  hours   (5.327E+008 days)
    Half-Life from Model Lake : 1.395E+011  hours   (5.811E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       4.9e-006        260          1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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