ChemSpider 2D Image | 1-(6-Chloro-3-pyridinyl)-1-propanone | C8H8ClNO

1-(6-Chloro-3-pyridinyl)-1-propanone

  • Molecular FormulaC8H8ClNO
  • Average mass169.608 Da
  • Monoisotopic mass169.029449 Da
  • ChemSpider ID13552514

More details:

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

1-(6-Chlor-3-pyridinyl)-1-propanon [German] [ACD/IUPAC Name]
1-(6-Chloro-3-pyridinyl)-1-propanone [ACD/IUPAC Name]
1-(6-Chloro-3-pyridinyl)-1-propanone [French] [ACD/IUPAC Name]
1-(6-chloropyridin-3-yl)propan-1-one
1-(6-Chloro-pyridin-3-yl)-propan-1-one
1-Propanone, 1-(6-chloro-3-pyridinyl)- [ACD/Index Name]
872088-03-4 [RN]
[872088-03-4] [RN]
1-(2-Amino-3-methylphenyl)ethanone [ACD/IUPAC Name]
1-(2-Amino-3-methyl-phenyl)-ethanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 292.5±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.2±3.0 kJ/mol
    Flash Point: 130.7±21.8 °C
    Index of Refraction: 1.528
    Molar Refractivity: 43.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.15
    ACD/KOC (pH 5.5): 169.70
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.15
    ACD/KOC (pH 7.4): 169.70
    Polar Surface Area: 30 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 142.6±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.016  (Modified Grain method)
    Subcooled liquid VP: 0.0291 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):  2550
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -4.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3366
   Biowin2 (Non-Linear Model)     :   0.0291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3811  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3724
   Biowin6 (MITI Non-Linear Model):   0.1967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3431
 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):  3.88 Pa (0.0291 mm Hg)
  Log Koa (Koawin est  ): 6.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-007 
       Octanol/air (Koa) model:  3.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.79E-005 
       Mackay model           :  6.19E-005 
       Octanol/air (Koa) model:  2.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4682 E-12 cm3/molecule-sec
      Half-Life =     7.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    87.423 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = -0.292 (BCF = 0.5104)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        958  hours   (39.92 days)
    Half-Life from Model Lake : 1.056E+004  hours   (440 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.58            175          1000       
   Water     36.5            900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.0992          8.1e+003     0          
     Persistence Time: 807 hr

    Click to predict properties on the Chemicalize site


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