ChemSpider 2D Image | 2,3-Dihydroxy-5-nitrobenzaldehyde | C7H5NO5

2,3-Dihydroxy-5-nitrobenzaldehyde

  • Molecular FormulaC7H5NO5
  • Average mass183.118 Da
  • Monoisotopic mass183.016769 Da
  • ChemSpider ID14000855

More details:

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

2,3-Dihydroxy-5-nitrobenzaldehyd [German] [ACD/IUPAC Name]
2,3-Dihydroxy-5-nitrobenzaldehyde [ACD/IUPAC Name]
2,3-Dihydroxy-5-nitrobenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 2,3-dihydroxy-5-nitro- [ACD/Index Name]
2,3-Dihydroxy-5-nitro-benzaldehyde
52924-54-6 [RN]
MFCD25964229

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 336.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 153.9±16.3 °C
    Index of Refraction: 1.719
    Molar Refractivity: 43.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 6.58
    ACD/KOC (pH 5.5): 85.08
    ACD/LogD (pH 7.4): -0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.63
    Polar Surface Area: 103 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 89.6±3.0 dyne/cm
    Molar Volume: 109.8±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-007  (Modified Grain method)
    Subcooled liquid VP: 9.07E-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):  4614
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-013  atm-m3/mole
   Group Method:   3.54E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.060E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -10.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8716
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7600  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5360
   Biowin6 (MITI Non-Linear Model):   0.2308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7152
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00121 Pa (9.07E-006 mm Hg)
  Log Koa (Koawin est  ): 12.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  0.692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0822 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1749 E-12 cm3/molecule-sec
      Half-Life =     0.589 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103
      Log Koc:  2.013 

 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 = 0.780 (BCF = 6.027)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.097E+009  hours   (4.572E+007 days)
    Half-Life from Model Lake : 1.197E+010  hours   (4.988E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.55e-005       14.1         1000       
   Water     23.7            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.077           3.24e+003    0          
     Persistence Time: 701 hr

    Click to predict properties on the Chemicalize site


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