ChemSpider 2D Image | 2,4-Diformyl-6-nitrophenolate | C8H4NO5

2,4-Diformyl-6-nitrophenolate

  • Molecular FormulaC8H4NO5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5319713

  • Charge - Charge

More details:

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

1,3-Benzenedicarboxaldehyde, 4-hydroxy-5-nitro-, ion(1-) [ACD/Index Name]
2,4-Diformyl-6-nitrophenolat [German] [ACD/IUPAC Name]
2,4-Diformyl-6-nitrophenolate [ACD/IUPAC Name]
2,4-Diformyl-6-nitrophénolate [French] [ACD/IUPAC Name]

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

ZINC00332716 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-006  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  717.2
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2140.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-008  atm-m3/mole
   Group Method:   1.51E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.585E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -5.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0347
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8908  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8475
   Biowin6 (MITI Non-Linear Model):   0.6693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7570
 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):  0.00275 Pa (2.06E-005 mm Hg)
  Log Koa (Koawin est  ): 7.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  1.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.038 
       Mackay model           :  0.0804 
       Octanol/air (Koa) model:  0.00116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9262 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.56
      Log Koc:  1.099 

 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 = 0.932 (BCF = 8.552)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.495E+004  hours   (623 days)
    Half-Life from Model Lake : 1.632E+005  hours   (6802 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.225           7.57         1000       
   Water     25.3            900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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