ChemSpider 2D Image | N-Undecyl-2-pyrazinecarboxamide | C16H27N3O

N-Undecyl-2-pyrazinecarboxamide

  • Molecular FormulaC16H27N3O
  • Average mass277.405 Da
  • Monoisotopic mass277.215424 Da
  • ChemSpider ID1380890

More details:

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

2-Pyrazinecarboxamide, N-undecyl- [ACD/Index Name]
438455-61-9 [RN]
N-Undecyl-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
N-Undecyl-2-pyrazinecarboxamide [ACD/IUPAC Name]
N-Undécyl-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
AC1LX4GK
AGN-PC-0K8SLN
AKOS003281636
MFCD02054087
MolPort-001-541-268
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13027319 [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: 453.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 227.9±23.2 °C
    Index of Refraction: 1.498
    Molar Refractivity: 82.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.85
    ACD/BCF (pH 5.5): 2872.99
    ACD/KOC (pH 5.5): 10400.76
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2873.12
    ACD/KOC (pH 7.4): 10401.23
    Polar Surface Area: 55 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 281.3±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-006 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):  1.2
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.369E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -8.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9341
   Biowin2 (Non-Linear Model)     :   0.9735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8303  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9220  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5327
   Biowin6 (MITI Non-Linear Model):   0.5194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1555
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 13.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  9.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0403 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3696
      Log Koc:  3.568 

 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 = 2.033 (BCF = 107.9)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.177E+007  hours   (9.07E+005 days)
    Half-Life from Model Lake : 2.375E+008  hours   (9.894E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00128         11.1         1000       
   Water     13.5            360          1000       
   Soil      75.4            720          1000       
   Sediment  11.1            3.24e+003    0          
     Persistence Time: 872 hr

    Click to predict properties on the Chemicalize site


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