ChemSpider 2D Image | 1'-Dodecyl-3,4'-bipiperidin-2-one | C22H42N2O

1'-Dodecyl-3,4'-bipiperidin-2-one

  • Molecular FormulaC22H42N2O
  • Average mass350.582 Da
  • Monoisotopic mass350.329712 Da
  • ChemSpider ID9221523

More details:

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

[3,4'-Bipiperidin]-2-one, 1'-dodecyl- [ACD/Index Name]
1'-Dodecyl-3,4'-bipiperidin-2-on [German] [ACD/IUPAC Name]
1'-Dodecyl-3,4'-bipiperidin-2-one [ACD/IUPAC Name]
1'-Dodécyl-3,4'-bipipéridin-2-one [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 492.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.7±26.8 °C
Index of Refraction: 1.485
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 18.31
ACD/KOC (pH 5.5): 38.11
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 197.49
ACD/KOC (pH 7.4): 411.00
Polar Surface Area: 32 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 372.8±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-010  (Modified Grain method)
    Subcooled liquid VP: 6.3E-008 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):  0.01773
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -7.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6940
   Biowin2 (Non-Linear Model)     :   0.5848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4179
   Biowin6 (MITI Non-Linear Model):   0.1964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6793
 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):  8.4E-006 Pa (6.3E-008 mm Hg)
  Log Koa (Koawin est  ): 14.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  63.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.6632 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.248E+005
      Log Koc:  5.860 

 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 = 2.795 (BCF = 623.5)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.754E+006  hours   (1.564E+005 days)
    Half-Life from Model Lake : 4.096E+007  hours   (1.707E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.0118          1.77         1000       
   Water     2.4             900          1000       
   Soil      38.2            1.8e+003     1000       
   Sediment  59.4            8.1e+003     0          
     Persistence Time: 3.34e+003 hr

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