ChemSpider 2D Image | 1-Chloro-3-ethyl-2-pentanone | C7H13ClO

1-Chloro-3-ethyl-2-pentanone

  • Molecular FormulaC7H13ClO
  • Average mass148.630 Da
  • Monoisotopic mass148.065491 Da
  • ChemSpider ID15243524

More details:

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

1-Chlor-3-ethyl-2-pentanon [German] [ACD/IUPAC Name]
1-Chloro-3-ethyl-2-pentanone [ACD/IUPAC Name]
1-Chloro-3-éthyl-2-pentanone [French] [ACD/IUPAC Name]
2-Pentanone, 1-chloro-3-ethyl- [ACD/Index Name]
1-chloro-3-ethylpentan-2-one
54034-93-4 [RN]
MFCD19232681

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 174.3±8.0 °C at 760 mmHg
    Vapour Pressure: 1.2±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.1±3.0 kJ/mol
    Flash Point: 87.2±9.6 °C
    Index of Refraction: 1.428
    Molar Refractivity: 39.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 24.13
    ACD/KOC (pH 5.5): 339.85
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.13
    ACD/KOC (pH 7.4): 339.85
    Polar Surface Area: 17 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 27.9±3.0 dyne/cm
    Molar Volume: 153.0±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.714  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1799
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2562.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-005  atm-m3/mole
   Group Method:   7.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.762E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -2.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5722
   Biowin2 (Non-Linear Model)     :   0.1966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4872
   Biowin6 (MITI Non-Linear Model):   0.4150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1825
 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):  86.5 Pa (0.649 mm Hg)
  Log Koa (Koawin est  ): 4.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-008 
       Octanol/air (Koa) model:  8.99E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-006 
       Mackay model           :  2.77E-006 
       Octanol/air (Koa) model:  7.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0872 E-12 cm3/molecule-sec
      Half-Life =     1.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.01E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.57
      Log Koc:  1.639 

 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 = 0.771 (BCF = 5.897)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       10.9  hours
    Half-Life from Model Lake :      221.2  hours   (9.215 days)

 Removal In Wastewater Treatment:
    Total removal:               5.83  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                3.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.65            25.4         1000       
   Water     32.4            900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 553 hr

    Click to predict properties on the Chemicalize site


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