ChemSpider 2D Image | 8-Methoxy-5-nitro-4H-chromen-4-one | C10H7NO5

8-Methoxy-5-nitro-4H-chromen-4-one

  • Molecular FormulaC10H7NO5
  • Average mass221.166 Da
  • Monoisotopic mass221.032425 Da
  • ChemSpider ID740702

More details:

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

4H-1-Benzopyran-4-one, 8-methoxy-5-nitro- [ACD/Index Name]
8-Methoxy-5-nitro-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-Methoxy-5-nitro-4H-chromen-4-one [ACD/IUPAC Name]
8-Méthoxy-5-nitro-4H-chromén-4-one [French] [ACD/IUPAC Name]
354128-18-0 [RN]
5-nitro-8-methoxy-4H-chromen-4-one
8-methoxy-5-nitrochromen-4-one
AC1LI2A2
CHEMBL1322186
HMS2531P19
More...

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

AO-079/15259044 [DBID]
MLS000700138 [DBID]
SMR000229353 [DBID]
ZINC00381751 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 420.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 214.1±30.7 °C
    Index of Refraction: 1.610
    Molar Refractivity: 53.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.84
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 5.28
    ACD/KOC (pH 5.5): 114.53
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 5.28
    ACD/KOC (pH 7.4): 114.53
    Polar Surface Area: 81 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 152.9±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-006  (Modified Grain method)
    Subcooled liquid VP: 9.49E-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):  546.7
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.487E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -8.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6079
   Biowin2 (Non-Linear Model)     :   0.8027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4040
   Biowin6 (MITI Non-Linear Model):   0.0782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1687
 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):  0.0127 Pa (9.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000237 
       Octanol/air (Koa) model:  0.00139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00849 
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5912 E-12 cm3/molecule-sec
      Half-Life =     0.787 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.444 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.42
      Log Koc:  1.524 

 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 = -0.275 (BCF = 0.5307)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.631E+006  hours   (1.93E+005 days)
    Half-Life from Model Lake : 5.053E+007  hours   (2.105E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.00207         11.8         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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