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ChemSpider 2D Image | 1-Tridecyl-2-piperidinone | C18H35NO

1-Tridecyl-2-piperidinone

  • Molecular FormulaC18H35NO
  • Average mass281.477 Da
  • Monoisotopic mass281.271851 Da
  • ChemSpider ID8441233

More details:






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

1-Tridecyl-2-piperidinon [German] [ACD/IUPAC Name]
1-Tridecyl-2-piperidinone [ACD/IUPAC Name]
1-Tridécyl-2-pipéridinone [French] [ACD/IUPAC Name]
1-Tridecylpiperidin-2-one
2-Piperidinone, 1-tridecyl- [ACD/Index Name]
59227-89-3 [RN]
azo n
Azone

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

Density: 0.9±0.1 g/cm3
Boiling Point: 403.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 164.6±10.7 °C
Index of Refraction: 1.468
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 50233.57
ACD/KOC (pH 5.5): 80640.51
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 50233.62
ACD/KOC (pH 7.4): 80640.60
Polar Surface Area: 20 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 313.2±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-007  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  0.06836
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.061E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9321
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8213  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9161  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6737
   Biowin6 (MITI Non-Linear Model):   0.8030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2973
 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):  0.0018 Pa (1.35E-005 mm Hg)
  Log Koa (Koawin est  ): 10.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00167 
       Octanol/air (Koa) model:  0.00908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0568 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.421 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6220 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.27E+004
      Log Koc:  4.797 

 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 = 2.634 (BCF = 430.6)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      781.3  hours   (32.55 days)
    Half-Life from Model Lake :       8664  hours   (361 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.224           5.51         1000       
   Water     5.94            360          1000       
   Soil      33.4            720          1000       
   Sediment  60.4            3.24e+003    0          
     Persistence Time: 1.06e+003 hr




                    

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