3-Nitrobenzaldehyde C7H5NO3 structure

C7H5NO3 structure
Molecular Formula C7H5NO3
Average mass 151.120 Da
Density 1.3±0.1 g/cm3
Boiling Point 264.5±23.0 °C at 760 mmHg
Flash Point 128.6±15.4 °C
Molar Refractivity 39.6±0.3 cm3
Polarizability 15.7±0.5 10-24cm3
Surface Tension 55.2±3.0 dyne/cm
Molar Volume 112.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-30638]
    • Safety:

      20/21/22 Novochemy
      [NC-30638]
      20/21/36/37/39 Novochemy
      [NC-30638]
      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
      GHS07; GHS09 Novochemy
      [NC-30638]
      H315; H319; H335 Biosynth W-100029
      H315-H319-H335 Alfa Aesar A13594
      H332; H403 Novochemy
      [NC-30638]
      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
      P309+P311; P211; P242 Novochemy
      [NC-30638]
      R52/53 Novochemy
      [NC-30638]
      Warning Alfa Aesar A13594
      Warning Biosynth W-100029
      Warning Novochemy
      [NC-30638]
      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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