ChemSpider 2D Image | 1-(1-Piperidinyl)-1-tetradecanone | C19H37NO

1-(1-Piperidinyl)-1-tetradecanone

  • Molecular FormulaC19H37NO
  • Average mass295.503 Da
  • Monoisotopic mass295.287506 Da
  • ChemSpider ID216013

More details:

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

1-(1-Piperidinyl)-1-tetradecanon [German] [ACD/IUPAC Name]
1-(1-Piperidinyl)-1-tetradecanone [ACD/IUPAC Name]
1-(1-Pipéridinyl)-1-tétradécanone [French] [ACD/IUPAC Name]
1-Tetradecanone, 1-(1-piperidinyl)- [ACD/Index Name]
1-(PIPERIDIN-1-YL)TETRADECAN-1-ONE
1-tetradecanoylpiperidine
51799-70-3 [RN]
5463-25-2 [RN]
piperidine, 1-(1-oxotetradecyl)-

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

NCIOpen2_002510 [DBID]
NSC60356 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 418.8±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 170.6±10.7 °C
Index of Refraction: 1.471
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 7.20
ACD/BCF (pH 5.5): 174709.39
ACD/KOC (pH 5.5): 196800.36
ACD/LogD (pH 7.4): 7.20
ACD/BCF (pH 7.4): 174709.58
ACD/KOC (pH 7.4): 196800.58
Polar Surface Area: 20 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 326.8±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-006  (Modified Grain method)
    Subcooled liquid VP: 1.81E-005 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):  0.0216
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.060E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -4.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9254
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7903  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8959  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6517
   Biowin6 (MITI Non-Linear Model):   0.7749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4173
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00241 Pa (1.81E-005 mm Hg)
  Log Koa (Koawin est  ): 10.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.0212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.043 
       Mackay model           :  0.0905 
       Octanol/air (Koa) model:  0.629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0350 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.156E+005
      Log Koc:  5.063 

 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 = 3.012 (BCF = 1029)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      604.4  hours   (25.18 days)
    Half-Life from Model Lake :       6738  hours   (280.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.198           5.34         1000       
   Water     4.5             360          1000       
   Soil      30              720          1000       
   Sediment  65.3            3.24e+003    0          
     Persistence Time: 1.18e+003 hr

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