ChemSpider 2D Image | 1-Nitrooxanthrene | C12H7NO4

1-Nitrooxanthrene

  • Molecular FormulaC12H7NO4
  • Average mass229.188 Da
  • Monoisotopic mass229.037506 Da
  • ChemSpider ID155583

More details:

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

1-Nitrooxanthren [German] [ACD/IUPAC Name]
1-Nitrooxanthrene [ACD/IUPAC Name]
1-Nitrooxanthrène [French] [ACD/IUPAC Name]
Dibenzo[b,e][1,4]dioxin, 1-nitro- [ACD/Index Name]
Nitrodibenzo-p-dioxin
94514-48-4 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 355.5±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 167.6±29.6 °C
Index of Refraction: 1.658
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 626.39
ACD/KOC (pH 5.5): 3496.10
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 626.39
ACD/KOC (pH 7.4): 3496.10
Polar Surface Area: 64 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 160.0±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-006  (Modified Grain method)
    Subcooled liquid VP: 7.61E-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):  0.2727
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-008  atm-m3/mole
   Group Method:   5.60E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.442E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -5.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5972
   Biowin2 (Non-Linear Model)     :   0.8510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2907
   Biowin6 (MITI Non-Linear Model):   0.0471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3100
 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):  0.0101 Pa (7.61E-005 mm Hg)
  Log Koa (Koawin est  ): 9.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  0.00188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0106 
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  0.131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5270 E-12 cm3/molecule-sec
      Half-Life =     3.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.402E+004
      Log Koc:  4.381 

 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 = 2.503 (BCF = 318.2)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1584  hours   (66.01 days)
    Half-Life from Model Lake : 1.741E+004  hours   (725.4 days)

 Removal In Wastewater Treatment:
    Total removal:              37.88  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.47  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            72.8         1000       
   Water     14.9            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  5.1             8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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