ChemSpider 2D Image | 1-Methylpiperidin-4-carbaldehyd | C7H13NO

1-Methylpiperidin-4-carbaldehyd

  • Molecular FormulaC7H13NO
  • Average mass127.184 Da
  • Monoisotopic mass127.099716 Da
  • ChemSpider ID10387711

More details:

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

1-Methyl-4-piperidincarbaldehyd [German] [ACD/IUPAC Name]
1-Methyl-4-piperidinecarbaldehyde [ACD/IUPAC Name]
1-Méthyl-4-pipéridinecarbaldéhyde [French] [ACD/IUPAC Name]
1-Methyl-4-piperidinecarboxaldehyde
1-Methylpiperidin-4-carbaldehyd
1-methylpiperidine-4-carbaldehyde
4-Piperidinecarboxaldehyde, 1-methyl- [ACD/Index Name]
50675-21-3 [RN]
[50675-21-3] [RN]
1-Methyl-4-Piperidine Carboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 173.1±33.0 °C at 760 mmHg
    Vapour Pressure: 1.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.0±3.0 kJ/mol
    Flash Point: 53.0±14.8 °C
    Index of Refraction: 1.524
    Molar Refractivity: 37.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): -2.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.08
    Polar Surface Area: 20 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 124.1±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.633  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.044e+005
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-008  atm-m3/mole
   Group Method:   9.30E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.100E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -5.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7664
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6856  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7521
   Biowin6 (MITI Non-Linear Model):   0.8312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6364
 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):  76.8 Pa (0.576 mm Hg)
  Log Koa (Koawin est  ): 6.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-008 
       Octanol/air (Koa) model:  3.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-006 
       Mackay model           :  3.12E-006 
       Octanol/air (Koa) model:  2.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.5549 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.44
      Log Koc:  1.351 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   7.1E+004  hours   (2958 days)
    Half-Life from Model Lake : 7.747E+005  hours   (3.228E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0742          2.13         1000       
   Water     48.3            900          1000       
   Soil      51.5            1.8e+003     1000       
   Sediment  0.0947          8.1e+003     0          
     Persistence Time: 768 hr

    Click to predict properties on the Chemicalize site


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