ChemSpider 2D Image | 6-Pyrrolidin-1-ylnicotinaldehyde | C10H12N2O

6-Pyrrolidin-1-ylnicotinaldehyde

  • Molecular FormulaC10H12N2O
  • Average mass176.215 Da
  • Monoisotopic mass176.094955 Da
  • ChemSpider ID2073666

More details:

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

261715-39-3 [RN]
3-Pyridinecarboxaldehyde, 6-(1-pyrrolidinyl)- [ACD/Index Name]
6-(1-Pyrrolidinyl)nicotinaldehyd [German] [ACD/IUPAC Name]
6-(1-Pyrrolidinyl)nicotinaldehyde [ACD/IUPAC Name]
6-(1-Pyrrolidinyl)nicotinaldéhyde [French] [ACD/IUPAC Name]
6-(pyrrolidin-1-yl)nicotinaldehyde
6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde
6-Pyrrolidin-1-ylnicotinaldehyde
MFCD06200881 [MDL number]
[261715-39-3] [RN]
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50126
      36/37/38 Alfa Aesar H50126
      H315-H319-H335 Alfa Aesar H50126
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50126
      Warning Alfa Aesar H50126
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50126

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

Density: 1.2±0.1 g/cm3
Boiling Point: 358.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 170.4±23.7 °C
Index of Refraction: 1.606
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.16
ACD/KOC (pH 5.5): 112.49
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.62
ACD/KOC (pH 7.4): 175.61
Polar Surface Area: 33 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 148.9±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000715  (Modified Grain method)
    Subcooled liquid VP: 0.00273 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):  742.7
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6914e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.232E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -8.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5885
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3631  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5845
   Biowin6 (MITI Non-Linear Model):   0.5471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2415
 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):  0.364 Pa (0.00273 mm Hg)
  Log Koa (Koawin est  ): 10.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-006 
       Octanol/air (Koa) model:  0.00449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000298 
       Mackay model           :  0.000659 
       Octanol/air (Koa) model:  0.264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5202 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.11
      Log Koc:  1.800 

 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 = 1.003 (BCF = 10.06)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.582E+006  hours   (1.492E+005 days)
    Half-Life from Model Lake : 3.907E+007  hours   (1.628E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.00193         6.18         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0998          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

Click to predict properties on the Chemicalize site


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