ChemSpider 2D Image | 4-Nitro-6H-benzo[c]chromen-6-one | C13H7NO4

4-Nitro-6H-benzo[c]chromen-6-one

  • Molecular FormulaC13H7NO4
  • Average mass241.199 Da
  • Monoisotopic mass241.037506 Da
  • ChemSpider ID130939

More details:

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

4-Nitro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
4-Nitro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
4-Nitro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
4-nitro-6H-dibenzo(b,d)pyran-6-one
4-Nitro-6H-dibenzo[b,d]pyran-6-one
6H-Dibenzo[b,d]pyran-6-one, 4-nitro- [ACD/Index Name]
51640-90-5 [RN]
6H-Dibenzo(b,d)pyran-6-one, 4-nitro-

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

CCRIS 7715 [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: 442.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 217.1±24.9 °C
Index of Refraction: 1.674
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 481.37
ACD/KOC (pH 5.5): 2895.48
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 481.37
ACD/KOC (pH 7.4): 2895.48
Polar Surface Area: 72 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 165.5±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-008  (Modified Grain method)
    Subcooled liquid VP: 2.01E-006 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):  24.05
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -6.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5019
   Biowin2 (Non-Linear Model)     :   0.7603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2082
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1259
 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):  0.000268 Pa (2.01E-006 mm Hg)
  Log Koa (Koawin est  ): 7.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  2.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.288 
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.00171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4925 E-12 cm3/molecule-sec
      Half-Life =     4.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1991
      Log Koc:  3.299 

 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 = 0.690 (BCF = 4.895)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.137E+004  hours   (2141 days)
    Half-Life from Model Lake : 5.606E+005  hours   (2.336E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.23            103          1000       
   Water     27.6            900          1000       
   Soil      72.1            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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