Nicotinaldehyde C6H5NO structure

C6H5NO structure
Molecular Formula C6H5NO
Average mass 107.110 Da
Density 1.1±0.1 g/cm3
Boiling Point 209.9±0.0 °C at 760 mmHg
Flash Point 60.0±0.0 °C
Molar Refractivity 31.1±0.3 cm3
Polarizability 12.3±0.5 10-24cm3
Surface Tension 46.6±3.0 dyne/cm
Molar Volume 94.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Slight-Yellow Liquid Novochemy
      [NC-13204]
      sligh-yellow liquid Novochemy
      [NC-13204]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-13204]
      24-26-36/37/39-45 Alfa Aesar A14607
      3 Alfa Aesar A14607
      34-43 Alfa Aesar A14607
      36/37/38 Novochemy
      [NC-13204]
      Danger Alfa Aesar A14607
      Danger Biosynth W-105995
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A14607
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A14607
      Flammable/Harmful/Irritant/Corrosive/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon SynQuest 4H15-1-Z4
      Flammable/Harmful/Irritant/Corrosive/Air Sensitive/Store under Argon/Keep Cold SynQuest 4H15-1-Z4, 60817
      GHS02; GHS05; GHS07 Biosynth W-105995
      GHS02; GHS07; GHS09 Novochemy
      [NC-13204]
      H226; H302; H315; H317; H318; H335 Biosynth W-105995
      H314-H226-H317 Alfa Aesar A14607
      H332; H403 Novochemy
      [NC-13204]
      IRRITANT Matrix Scientific 081620
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A14607
      P261; P280; P305+P351+P338 Biosynth W-105995
      P305+P351+P338; P376; P270 Novochemy
      [NC-13204]
      R52/53 Novochemy
      [NC-13204]
      Warning Novochemy
      [NC-13204]
  • Gas Chromatography
    • Retention Index (Kovats):

      976 (estimated with error: 89) NIST Spectra mainlib_230485, replib_151639
    • Retention Index (Normal Alkane):

      968 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min => 85C => 1C/min =>145C => 3C/min =>250C; CAS no: 500221; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Guyot, C.; Scheirman, V.; Collin, S., Floral origin markers of heather honeys: Calluna vulgaris and Erica arborea, Food Chem., 64, 1999, 3-11., Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min=>85C=>1C/min=>145C=>3C/min=>250C; CAS no: 500221; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Guyot, C.; Bouseta, A.; Scheirman, V.; Collin, S., Floral origin markers of chestnut and lime tree honeys, J. Agric. Food Chem., 46, 1998, 625-633.) NIST Spectra nist ri
      962.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 500221; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 209.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.573
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 38.50
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 38.82
Polar Surface Area: 30 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 94.3±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) = 0.52
 Log Kow (Exper. database match) = 0.29
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 190.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.97 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.568 (Mean VP of Antoine & Grain methods)
 BP (exp database): 89.5 @ 14 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.286e+004
 log Kow used: 0.29 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.4497e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.76E-008 atm-m3/mole
 Group Method: 3.15E-008 atm-m3/mole
 Exper Database: 1.50E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.273E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.29 (exp database)
 Log Kaw used: -5.212 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.502
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8266
 Biowin2 (Non-Linear Model) : 0.9991
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7706 (weeks )
 Biowin4 (Primary Survey Model) : 3.8711 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8043
 Biowin6 (MITI Non-Linear Model): 0.9000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2180
 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): 69.1 Pa (0.518 mm Hg)
 Log Koa (Koawin est ): 5.502
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.34E-008 
 Octanol/air (Koa) model: 7.8E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.57E-006 
 Mackay model : 3.47E-006 
 Octanol/air (Koa) model: 6.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.0657 E-12 cm3/molecule-sec
 Half-Life = 0.627 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.521 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.52E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 32.67
 Log Koc: 1.514 

 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: 0.29 (expkow database)

 Volatilization from Water:
 Henry LC: 1.5E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 4041 hours (168.4 days)
 Half-Life from Model Lake : 4.417E+004 hours (1840 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.21 15 1000 
 Water 43.9 360 1000 
 Soil 54.8 720 1000 
 Sediment 0.0818 3.24e+003 0 
 Persistence Time: 401 hr




 

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