ChemSpider 2D Image | 2,6-Bis-(acetamido)-pyridine | C9H11N3O2

2,6-Bis-(acetamido)-pyridine

  • Molecular FormulaC9H11N3O2
  • Average mass193.202 Da
  • Monoisotopic mass193.085129 Da
  • ChemSpider ID85846

More details:

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

2,6-Bis-(acetamido)-pyridine
5441-02-1 [RN]
Acetamide, N,N'-2,6-pyridinediylbis- [ACD/Index Name]
N,N'-(Pyridine-2,6-diyl)diacetamide
N,N'-2,6-Pyridindiyldiacetamid [German] [ACD/IUPAC Name]
N,N'-2,6-Pyridinediyldiacetamide [ACD/IUPAC Name]
N,N'-2,6-Pyridinediyldiacétamide [French] [ACD/IUPAC Name]
N-[6-(acetylamino)-2-pyridinyl]acetamide
01/02/5441
2,6-bis(acetoamido)pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00023425 [DBID]
01.02.5441 [DBID]
A3970/0169263 [DBID]
AC-907/34127023 [DBID]
AI3-17256 [DBID]
MLS000550607 [DBID]
NSC20559 [DBID]
SMR000113808 [DBID]
ZINC00343447 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 515.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.5±25.9 °C
Index of Refraction: 1.629
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 44.75
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.42
ACD/KOC (pH 7.4): 44.76
Polar Surface Area: 71 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 148.8±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  1763
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9862e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.119E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -12.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9213
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9611  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3826
   Biowin6 (MITI Non-Linear Model):   0.2074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1040
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 12.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.564 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2078 E-12 cm3/molecule-sec
      Half-Life =     0.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.52
      Log Koc:  1.720 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.536E+010  hours   (2.307E+009 days)
    Half-Life from Model Lake : 6.039E+011  hours   (2.516E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.54e-007       16.9         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 985 hr

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