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Search term: PTVFUHTYJLKEDZ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 4-Hydroxy-2-nitrobenzaldehyde | C7H5NO4

4-Hydroxy-2-nitrobenzaldehyde

  • Molecular FormulaC7H5NO4
  • Average mass167.119 Da
  • Monoisotopic mass167.021851 Da
  • ChemSpider ID509502

More details:






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

4-Hydroxy-2-nitrobenzaldehyd [German] [ACD/IUPAC Name]
4-Hydroxy-2-nitrobenzaldehyde [ACD/IUPAC Name]
4-Hydroxy-2-nitrobenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-hydroxy-2-nitro- [ACD/Index Name]
90151-04-5 [RN]
MFCD18397317

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 350.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 162.1±13.6 °C
Index of Refraction: 1.667
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.39
ACD/KOC (pH 5.5): 151.71
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.14
Polar Surface Area: 83 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 111.4±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000266 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):  9869
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-012  atm-m3/mole
   Group Method:   2.87E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.467E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -9.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7634
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5276
   Biowin6 (MITI Non-Linear Model):   0.2479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5390
 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):  0.0355 Pa (0.000266 mm Hg)
  Log Koa (Koawin est  ): 11.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-005 
       Octanol/air (Koa) model:  0.0465 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00305 
       Mackay model           :  0.00672 
       Octanol/air (Koa) model:  0.788 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9770 E-12 cm3/molecule-sec
      Half-Life =     0.595 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.29
      Log Koc:  1.794 

 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 = 0.552 (BCF = 3.561)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.637E+007  hours   (1.099E+006 days)
    Half-Life from Model Lake : 2.877E+008  hours   (1.199E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000316        14.3         1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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