ChemSpider 2D Image | 3-Methylisonicotinaldehyde | C7H7NO

3-Methylisonicotinaldehyde

  • Molecular FormulaC7H7NO
  • Average mass121.137 Da
  • Monoisotopic mass121.052765 Da
  • ChemSpider ID1236753

More details:

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

3-METHYL-4-PYRIDINECARBOXALDEHYDE
3-Methylisonicotinaldehyd [German] [ACD/IUPAC Name]
3-Methylisonicotinaldehyde [ACD/IUPAC Name]
3-Méthylisonicotinaldéhyde [French] [ACD/IUPAC Name]
3-methylpyridine-4-carbaldehyde
4-Pyridinecarboxaldehyde, 3-methyl- [ACD/Index Name]
74663-96-0 [RN]
[74663-96-0] [RN]
2-Formyl-5-picoline
3,4-Dimethylfuran [ACD/IUPAC Name]
More...

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

MFCD02181145 [DBID]
ASN 07731954 [DBID]
ZINC01420525 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 230.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.7±3.0 kJ/mol
    Flash Point: 98.5±29.2 °C
    Index of Refraction: 1.563
    Molar Refractivity: 35.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 0.78
    ACD/BCF (pH 5.5): 2.28
    ACD/KOC (pH 5.5): 62.67
    ACD/LogD (pH 7.4): 0.78
    ACD/BCF (pH 7.4): 2.31
    ACD/KOC (pH 7.4): 63.36
    Polar Surface Area: 30 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 110.6±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.18  (Modified Grain method)
    Subcooled liquid VP: 0.194 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):  1.215e+004
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1879e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-008  atm-m3/mole
   Group Method:   3.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.361E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -6.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8746
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7823  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7958
   Biowin6 (MITI Non-Linear Model):   0.8787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9417
 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):  25.9 Pa (0.194 mm Hg)
  Log Koa (Koawin est  ): 7.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-007 
       Octanol/air (Koa) model:  3.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.19E-006 
       Mackay model           :  9.28E-006 
       Octanol/air (Koa) model:  0.000291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3321 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.02
      Log Koc:  1.733 

 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 = 0.123 (BCF = 1.328)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.907E+004  hours   (794.4 days)
    Half-Life from Model Lake : 2.081E+005  hours   (8670 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.311           14.8         1000       
   Water     42.4            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.0909          8.1e+003     0          
     Persistence Time: 872 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.18  (Modified Grain method)
    Subcooled liquid VP: 0.194 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):  1.215e+004
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1879e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-008  atm-m3/mole
   Group Method:   3.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.361E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -6.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8746
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7823  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7958
   Biowin6 (MITI Non-Linear Model):   0.8787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9417
 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):  25.9 Pa (0.194 mm Hg)
  Log Koa (Koawin est  ): 7.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-007 
       Octanol/air (Koa) model:  3.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.19E-006 
       Mackay model           :  9.28E-006 
       Octanol/air (Koa) model:  0.000291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3321 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.02
      Log Koc:  1.733 

 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 = 0.123 (BCF = 1.328)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.907E+004  hours   (794.4 days)
    Half-Life from Model Lake : 2.081E+005  hours   (8670 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.311           14.8         1000       
   Water     42.4            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.0909          8.1e+003     0          
     Persistence Time: 872 hr

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