ChemSpider 2D Image | 1-(2-Pyridinyl)-1-nonanone | C14H21NO

1-(2-Pyridinyl)-1-nonanone

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID3070802

More details:

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

1-(2-Pyridinyl)-1-nonanon [German] [ACD/IUPAC Name]
1-(2-Pyridinyl)-1-nonanone [ACD/IUPAC Name]
1-(2-Pyridinyl)-1-nonanone [French] [ACD/IUPAC Name]
1-(Pyridin-2-yl)nonan-1-one
1-Nonanone, 1-(2-pyridinyl)- [ACD/Index Name]
[143773-13-1] [RN]
143773-13-1 [RN]
1-pyridin-2-ylnonan-1-one
2-Nonanoylpyridine
MFCD00966398 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 317.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 153.7±27.8 °C
Index of Refraction: 1.493
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1474.23
ACD/KOC (pH 5.5): 6445.31
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1479.13
ACD/KOC (pH 7.4): 6466.71
Polar Surface Area: 30 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 229.7±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000197  (Modified Grain method)
    Subcooled liquid VP: 0.000799 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):  15.5
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  356.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.668E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -5.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6038
   Biowin2 (Non-Linear Model)     :   0.4126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7762  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7594  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5231
   Biowin6 (MITI Non-Linear Model):   0.5185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4882
 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):  0.107 Pa (0.000799 mm Hg)
  Log Koa (Koawin est  ): 9.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-005 
       Octanol/air (Koa) model:  0.000536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00102 
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.0411 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6476 E-12 cm3/molecule-sec
      Half-Life =     0.846 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3514
      Log Koc:  3.546 

 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 = 1.481 (BCF = 30.24)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9295  hours   (387.3 days)
    Half-Life from Model Lake : 1.015E+005  hours   (4230 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.768           20.3         1000       
   Water     19.7            360          1000       
   Soil      77.4            720          1000       
   Sediment  2.11            3.24e+003    0          
     Persistence Time: 601 hr

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