ChemSpider 2D Image | 3-Nitrobenzaldehyde | C7H5NO3

3-Nitrobenzaldehyde

  • Molecular FormulaC7H5NO3
  • Average mass151.120 Da
  • Monoisotopic mass151.026947 Da
  • ChemSpider ID7169

More details:



Featured data source



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

202-772-6 [EINECS]
3-Nitrobenzaldehyd [German] [ACD/IUPAC Name]
3-Nitrobenzaldehyde [ACD/IUPAC Name]
3-Nitrobenzaldéhyde [French] [ACD/IUPAC Name]
99-61-6 [RN]
Benzaldehyde, 3-nitro- [ACD/Index Name]
Benzaldehyde, m-nitro-
WNR CVH [WLN]
3-Formylnitrobenzene
More...

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

72790_FLUKA [DBID]
AI3-08906 [DBID]
AP-065/40233249 [DBID]
CCRIS 1784 [DBID]
N10845_ALDRICH [DBID]
nchembio804-comp6 [DBID]
NSC 5504 [DBID]
NSC5504 [DBID]
ZINC00163576 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-36/37 Alfa Aesar A13594
      36/37/38 Alfa Aesar A13594
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13594
      GHS07 Biosynth W-100029
      H315; H319; H335 Biosynth W-100029
      H315-H319-H335 Alfa Aesar A13594
      Irritant SynQuest 11688, 4654-1-15
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth W-100029
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13594
      Warning Alfa Aesar A13594
      Warning Biosynth W-100029
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13594
      Xi Abblis Chemicals AB1002385
  • Gas Chromatography
    • Retention Index (Kovats):

      1378 (estimated with error: 89) NIST Spectra mainlib_228284, replib_4778, replib_160757, replib_270971
      1304.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 99616; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1314.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 99616; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 264.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 128.6±15.4 °C
Index of Refraction: 1.618
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.15
ACD/KOC (pH 5.5): 169.79
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.15
ACD/KOC (pH 7.4): 169.79
Polar Surface Area: 63 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 112.9±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.03E-008 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):  2.786e+005
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.545E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -15.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9598
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8853  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8249  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6946
   Biowin6 (MITI Non-Linear Model):   0.8338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1392
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 14.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  87.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0894 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.96
      Log Koc:  1.431 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.913E+013  hours   (2.047E+012 days)
    Half-Life from Model Lake : 5.359E+014  hours   (2.233E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.76e-008       15           1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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