ChemSpider 2D Image | 3-Chloro-4-oxopentyl acetate | C7H11ClO3

3-Chloro-4-oxopentyl acetate

  • Molecular FormulaC7H11ClO3
  • Average mass178.613 Da
  • Monoisotopic mass178.039673 Da
  • ChemSpider ID102505

More details:

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

13051-49-5 [RN]
2-Pentanone, 5-(acetyloxy)-3-chloro- [ACD/Index Name]
3-Chlor-4-oxopentyl-acetat [German] [ACD/IUPAC Name]
3-Chloro-4-oxopentyl acetate [ACD/IUPAC Name]
3-Chloro-5-hydroxy-2-pentanon acetate
5-(Acetyloxy)-3-chloro-2-pentanone
Acétate de 3-chloro-4-oxopentyle [French] [ACD/IUPAC Name]
(3-chloro-4-oxopentyl) acetate
[13051-49-5] [RN]
2-(pyrazin-2-yl)acetonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-34640 [DBID]
BRN 0971207 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 233.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.0±3.0 kJ/mol
    Flash Point: 94.5±22.2 °C
    Index of Refraction: 1.438
    Molar Refractivity: 41.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.97
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 2.28
    ACD/KOC (pH 5.5): 62.78
    ACD/LogD (pH 7.4): 0.77
    ACD/BCF (pH 7.4): 2.28
    ACD/KOC (pH 7.4): 62.78
    Polar Surface Area: 43 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 33.5±3.0 dyne/cm
    Molar Volume: 156.4±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.131  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.227e+004
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -5.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7321
   Biowin2 (Non-Linear Model)     :   0.9043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6923
   Biowin6 (MITI Non-Linear Model):   0.6916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3284
 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):  16.3 Pa (0.122 mm Hg)
  Log Koa (Koawin est  ): 5.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  2.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-006 
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  1.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2237 E-12 cm3/molecule-sec
      Half-Life =     1.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.025E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.232  days   
  Kb Half-Life at pH 7:       2.142  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.069E+004  hours   (445.5 days)
    Half-Life from Model Lake : 1.167E+005  hours   (4864 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.733           41.3         1000       
   Water     47.1            900          1000       
   Soil      52.1            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 813 hr

    Click to predict properties on the Chemicalize site


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