ChemSpider 2D Image | 2-piperidin-1-ylpyrimidine-5-carbaldehyde | C10H13N3O

2-piperidin-1-ylpyrimidine-5-carbaldehyde

  • Molecular FormulaC10H13N3O
  • Average mass191.230 Da
  • Monoisotopic mass191.105865 Da
  • ChemSpider ID2412555

More details:

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

149806-11-1 [RN]
2-(1-Piperidinyl)-5-pyrimidincarbaldehyd [German] [ACD/IUPAC Name]
2-(1-Piperidinyl)-5-pyrimidinecarbaldehyde [ACD/IUPAC Name]
2-(1-Pipéridinyl)-5-pyrimidinecarbaldéhyde [French] [ACD/IUPAC Name]
2-(1-Piperidinyl)-5-pyrimidinecarboxaldehyde
2-(piperidin-1-yl)pyrimidine-5-carbaldehyde
2-piperidin-1-ylpyrimidine-5-carbaldehyde
5-Pyrimidinecarboxaldehyde, 2-(1-piperidinyl)- [ACD/Index Name]
[149806-11-1] [RN]
2-Piperidin-1-yl-pyrimidine-5-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06589847 [DBID]
BAS 11212208 [DBID]
ZINC04487046 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 374.5±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.3±25.7 °C
    Index of Refraction: 1.591
    Molar Refractivity: 54.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.71
    ACD/KOC (pH 5.5): 214.21
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.82
    ACD/KOC (pH 7.4): 216.04
    Polar Surface Area: 46 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 159.8±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000114  (Modified Grain method)
    Subcooled liquid VP: 0.000827 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):  856.1
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.351E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -4.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7359
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5849
   Biowin6 (MITI Non-Linear Model):   0.5822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9071
 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):  0.11 Pa (0.000827 mm Hg)
  Log Koa (Koawin est  ): 6.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-005 
       Octanol/air (Koa) model:  1.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000982 
       Mackay model           :  0.00217 
       Octanol/air (Koa) model:  0.000127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6763 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.62
      Log Koc:  1.101 

 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 = 0.880 (BCF = 7.593)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1915  hours   (79.81 days)
    Half-Life from Model Lake : 2.101E+004  hours   (875.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.32            6.01         1000       
   Water     29.7            900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 837 hr

    Click to predict properties on the Chemicalize site


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