ChemSpider 2D Image | 6-Piperidin-1-ylnicotinaldehyde | C11H14N2O

6-Piperidin-1-ylnicotinaldehyde

  • Molecular FormulaC11H14N2O
  • Average mass190.242 Da
  • Monoisotopic mass190.110611 Da
  • ChemSpider ID2044659

More details:

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

241816-11-5 [RN]
3-Pyridinecarboxaldehyde, 6-(1-piperidinyl)- [ACD/Index Name]
6-(1-Piperidinyl)nicotinaldehyd [German] [ACD/IUPAC Name]
6-(1-Piperidinyl)nicotinaldehyde [ACD/IUPAC Name]
6-(1-Pipéridinyl)nicotinaldéhyde [French] [ACD/IUPAC Name]
6-(piperidin-1-yl)nicotinaldehyde
6-Piperidin-1-ylnicotinaldehyde
MFCD04117814 [MDL number]
[241816-11-5] [RN]
3-Aminocyclobutanone [ACD/IUPAC Name]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50127
      36/37/38 Alfa Aesar H50127
      H315-H319-H335 Alfa Aesar H50127
      IRRITANT Matrix Scientific 044630
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50127
      Warning Alfa Aesar H50127
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50127

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

Density: 1.1±0.1 g/cm3
Boiling Point: 370.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.8±23.7 °C
Index of Refraction: 1.586
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.09
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 13.67
ACD/KOC (pH 7.4): 210.44
Polar Surface Area: 33 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 166.6±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000249  (Modified Grain method)
    Subcooled liquid VP: 0.00117 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):  241.3
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3804e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.583E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -7.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5818
   Biowin2 (Non-Linear Model)     :   0.9741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5625
   Biowin6 (MITI Non-Linear Model):   0.5051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3615
 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):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 10.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6432 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.4
      Log Koc:  2.066 

 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 = 1.381 (BCF = 24.03)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.804E+006  hours   (1.168E+005 days)
    Half-Life from Model Lake : 3.059E+007  hours   (1.275E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.00227         4.97         1000       
   Water     14.5            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.174           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

Click to predict properties on the Chemicalize site


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