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Search term: MF = 'C_{6}H_{10}Cl_{2}O'
ChemSpider 2D Image | 1,1-Dichloro-2-hexanone | C6H10Cl2O

1,1-Dichloro-2-hexanone

  • Molecular FormulaC6H10Cl2O
  • Average mass169.049 Da
  • Monoisotopic mass168.010864 Da
  • ChemSpider ID16598

More details:

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

1,1-Dichlor-2-hexanon [German] [ACD/IUPAC Name]
1,1-Dichloro-2-hexanone [ACD/IUPAC Name]
1,1-Dichloro-2-hexanone [French] [ACD/IUPAC Name]
1,1-Dichlorohexan-2-one
2-Hexanone, 1,1-dichloro- [ACD/Index Name]
2648-59-1 [RN]
MFCD19301288

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

Density: 1.1±0.1 g/cm3
Boiling Point: 187.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 71.8±22.3 °C
Index of Refraction: 1.447
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.56
ACD/KOC (pH 5.5): 648.82
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.56
ACD/KOC (pH 7.4): 648.82
Polar Surface Area: 17 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 147.8±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.397  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2316
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3152.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.813E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -3.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5595
   Biowin2 (Non-Linear Model)     :   0.1536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7551  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4271
   Biowin6 (MITI Non-Linear Model):   0.1692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0703
 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):  48.4 Pa (0.363 mm Hg)
  Log Koa (Koawin est  ): 4.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-008 
       Octanol/air (Koa) model:  1.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-006 
       Mackay model           :  4.96E-006 
       Octanol/air (Koa) model:  1.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4661 E-12 cm3/molecule-sec
      Half-Life =     1.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.7
      Log Koc:  1.599 

 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 = 0.588 (BCF = 3.873)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      54.19  hours   (2.258 days)
    Half-Life from Model Lake :      700.2  hours   (29.17 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.57            39.7         1000       
   Water     35.4            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0933          3.24e+003    0          
     Persistence Time: 384 hr

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