ChemSpider 2D Image | 4-Nitroanthra[2,3-d][1,3]dioxole-5,10-dione | C15H7NO6

4-Nitroanthra[2,3-d][1,3]dioxole-5,10-dione

  • Molecular FormulaC15H7NO6
  • Average mass297.219 Da
  • Monoisotopic mass297.027344 Da
  • ChemSpider ID314374

More details:

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

4-Nitroanthra[2,3-d][1,3]dioxol-5,10-dion [German] [ACD/IUPAC Name]
4-Nitroanthra[2,3-d][1,3]dioxole-5,10-dione [ACD/IUPAC Name]
4-Nitroanthra[2,3-d][1,3]dioxole-5,10-dione [French] [ACD/IUPAC Name]
Anthra[2,3-d]-1,3-dioxole-5,10-dione, 4-nitro- [ACD/Index Name]

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

NSC604869 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 571.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 278.6±32.1 °C
Index of Refraction: 1.713
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.30
ACD/KOC (pH 5.5): 1073.18
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.30
ACD/KOC (pH 7.4): 1073.18
Polar Surface Area: 98 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 77.1±3.0 dyne/cm
Molar Volume: 182.1±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-009  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  0.7112
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.721E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -12.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5785
   Biowin2 (Non-Linear Model)     :   0.4676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2116  (months      )
   Biowin4 (Primary Survey Model) :   3.4203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3271
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4029
 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):  2.67E-005 Pa (2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  682 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5615 E-12 cm3/molecule-sec
      Half-Life =     3.003 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.53
      Log Koc:  1.842 

 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 = 0.942 (BCF = 8.76)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.914E+010  hours   (2.881E+009 days)
    Half-Life from Model Lake : 7.542E+011  hours   (3.143E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       4.89e-007       72.1         1000       
   Water     9.86            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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