ChemSpider 2D Image | 4-Hydroxy-3-nitrobenzaldehyde | C7H5NO4

4-Hydroxy-3-nitrobenzaldehyde

  • Molecular FormulaC7H5NO4
  • Average mass167.119 Da
  • Monoisotopic mass167.021851 Da
  • ChemSpider ID17162

More details:

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

221-141-6 [EINECS]
3011-34-5 [RN]
4-Hydroxy-3-nitrobenzaldehyd [German] [ACD/IUPAC Name]
4-Hydroxy-3-nitrobenzaldehyde [ACD/IUPAC Name]
4-Hydroxy-3-nitrobenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-hydroxy-3-nitro- [ACD/Index Name]
WNR BQ EVH [WLN]
[3011-34-5] [RN]
16642-79-8 [RN]
'3011-34-5 [EINECS]
More...

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

MFCD00007117 [DBID]
144320_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 138267 [DBID]
NSC138267 [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: 275.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 124.3±11.6 °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: 2.00
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 49.31
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
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
    Log Kow (Exper. database match) =  1.48
       Exper. Ref:  Schwarzenbach,RP et al. (1988)

 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):  1.84E-005  (Modified Grain method)
    MP  (exp database):  140-142 deg C
    VP  (exp database):  8.93E-04 mm Hg at 20 deg C
    Subcooled liquid VP: 0.0123 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3455
       log Kow used: 1.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  187 mg/L (20 deg C)
        Exper. Ref:  SCHWARZENBACH,RP ET AL. (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  650.32 mg/L
    Wat Sol (Exper. database match) =  187.00
       Exper. Ref:  SCHWARZENBACH,RP ET AL. (1988)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-008  atm-m3/mole
   Group Method:   2.87E-011  atm-m3/mole
   Exper Database: 1.05E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (exp database)
  Log Kaw used:  -4.367  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.847
      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):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 5.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  1.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  1.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3896 E-12 cm3/molecule-sec
      Half-Life =     0.582 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000106 (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 = 0.440 (BCF = 2.752)
       log Kow used: 1.48 (expkow database)

 Volatilization from Water:
    Henry LC:  1.05E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      722.2  hours   (30.09 days)
    Half-Life from Model Lake :       7986  hours   (332.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.867           14           1000       
   Water     41.5            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 679 hr

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