ChemSpider 2D Image | N,N-Dioctyl-2-pyridinecarboxamide | C22H38N2O

N,N-Dioctyl-2-pyridinecarboxamide

  • Molecular FormulaC22H38N2O
  • Average mass346.550 Da
  • Monoisotopic mass346.298401 Da
  • ChemSpider ID2535475

More details:

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

2-Pyridinecarboxamide, N,N-dioctyl- [ACD/Index Name]
N,N-Dioctyl-2-pyridincarboxamid [German] [ACD/IUPAC Name]
N,N-Dioctyl-2-pyridinecarboxamide [ACD/IUPAC Name]
N,N-Dioctyl-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
N,N-dioctyl-2-pyridylcarboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 475.8±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.5±21.2 °C
Index of Refraction: 1.495
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 7.09
ACD/BCF (pH 5.5): 143578.44
ACD/KOC (pH 5.5): 170687.06
ACD/LogD (pH 7.4): 7.09
ACD/BCF (pH 7.4): 144524.89
ACD/KOC (pH 7.4): 171812.20
Polar Surface Area: 33 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 369.0±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-008  (Modified Grain method)
    Subcooled liquid VP: 6.57E-007 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):  0.006099
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -7.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7616  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0726  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4998
   Biowin6 (MITI Non-Linear Model):   0.3727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0968
 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):  8.76E-005 Pa (6.57E-007 mm Hg)
  Log Koa (Koawin est  ): 14.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0342 
       Octanol/air (Koa) model:  93.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.553 
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5203 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.134E+005
      Log Koc:  5.710 

 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 = 3.231 (BCF = 1700)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.477E+006  hours   (6.154E+004 days)
    Half-Life from Model Lake : 1.611E+007  hours   (6.713E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.0151          6.18         1000       
   Water     3.48            360          1000       
   Soil      40.4            720          1000       
   Sediment  56.1            3.24e+003    0          
     Persistence Time: 1.56e+003 hr

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