ChemSpider 2D Image | NR9400000 | C6H5NO

NR9400000

  • Molecular FormulaC6H5NO
  • Average mass107.110 Da
  • Monoisotopic mass107.037117 Da
  • ChemSpider ID12816

More details:






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

212-832-3 [EINECS]
4-Pyridinecarbaldehyde
4-Pyridinecarboxaldehyde [ACD/Index Name]
872-85-5 [RN]
Isonicotinaldehyd [German] [ACD/IUPAC Name]
Isonicotinaldehyde [ACD/IUPAC Name]
Isonicotinaldéhyde [French] [ACD/IUPAC Name]
NR9400000
p-Formylpyridine
Pyridin-4-carbaldehyd
More...

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

MFCD00006425 [DBID]
82730_FLUKA [DBID]
AI3-33232 [DBID]
c1163 [DBID]
CCRIS 4693 [DBID]
NSC 8953 [DBID]
NSC8953 [DBID]
P62402_ALDRICH [DBID]
ZINC00157163 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light-yellow Liquid Novochemy [NC-30735]
    • Safety:

      20/21/22 Novochemy [NC-30735]
      20/21/36/37/39 Novochemy [NC-30735]
      24-26-37-60 Alfa Aesar A10656
      36/37/38-43 Alfa Aesar A10656
      GHS07 Biosynth Q-101279
      GHS07; GHS09 Novochemy [NC-30735]
      H315; H319; H335 Biosynth Q-101279
      H315-H319-H317-H335 Alfa Aesar A10656
      H332; H403 Novochemy [NC-30735]
      IRRITANT Matrix Scientific 081651
      Irritant/Keep Cold/Air Sensitive SynQuest 4H15-1-V8, 64492
      Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold SynQuest 4H15-1-V8
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-101279
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10656
      P305+P351+P338; P376; P270 Novochemy [NC-30735]
      R52/53 Novochemy [NC-30735]
      Warning Alfa Aesar A10656
      Warning Biosynth Q-101279
      Warning Novochemy [NC-30735]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10656
      Xi Abblis Chemicals AB1001195
  • Gas Chromatography
    • Retention Index (Kovats):

      976 (estimated with error: 89) NIST Spectra mainlib_134234, replib_231268, replib_223446
      1025 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 872855; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Terenina, M.B.; Zhuravieva, I.L.; Golovnya, R.V., Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(1), 1997, 86-89, In original 91-94.) NIST Spectra nist ri
      1668 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 872855; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Terenina, M.B.; Zhuravieva, I.L.; Golovnya, R.V., Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(1), 1997, 86-89, In original 91-94.) 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: 192.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 54.4±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: 0.43
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 37.23
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.47
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) =  0.43
       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):  77-78 @ 12 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.774e+004
       log Kow used: 0.43 (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: 1.77E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.677E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (exp database)
  Log Kaw used:  -5.140  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.570
      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  ): 5.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-008 
       Octanol/air (Koa) model:  9.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-006 
       Mackay model           :  3.47E-006 
       Octanol/air (Koa) model:  7.3E-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: 0.43 (expkow database)

 Volatilization from Water:
    Henry LC:  1.77E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       3424  hours   (142.7 days)
    Half-Life from Model Lake : 3.744E+004  hours   (1560 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       1.27            15           1000       
   Water     43.9            360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0823          3.24e+003    0          
     Persistence Time: 396 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.52
    Log Kow (Exper. database match) =  0.43
       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):  77-78 @ 12 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.774e+004
       log Kow used: 0.43 (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: 1.77E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.677E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (exp database)
  Log Kaw used:  -5.140  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.570
      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  ): 5.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-008 
       Octanol/air (Koa) model:  9.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-006 
       Mackay model           :  3.47E-006 
       Octanol/air (Koa) model:  7.3E-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: 0.43 (expkow database)

 Volatilization from Water:
    Henry LC:  1.77E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       3424  hours   (142.7 days)
    Half-Life from Model Lake : 3.744E+004  hours   (1560 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       1.27            15           1000       
   Water     43.9            360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0823          3.24e+003    0          
     Persistence Time: 396 hr




                    

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