ChemSpider 2D Image | MFCD00229418 | C5H9ClO

MFCD00229418

  • Molecular FormulaC5H9ClO
  • Average mass120.577 Da
  • Monoisotopic mass120.034195 Da
  • ChemSpider ID122246

More details:

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

2-Butanone, 3-chloro-3-methyl- [ACD/Index Name]
3-Chlor-3-methyl-2-butanon [German] [ACD/IUPAC Name]
3-Chloro-3-methyl-2-butanone [ACD/IUPAC Name]
3-Chloro-3-méthyl-2-butanone [French] [ACD/IUPAC Name]
3-chloro-3-methyl-2-butanone|3-CHLORO-3-METHYL-BUTAN-2-ONE
3-chloro-3-methylbutan-2-one
3-CHLORO-3-METHYLBUTANONE
5950-19-6 [RN]
MFCD00229418
2-Butanone, 3-chloro-3-methyl- (7CI,8CI,9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC167067 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      763 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 5950196; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 117.2±8.0 °C at 760 mmHg
Vapour Pressure: 17.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 42.3±9.6 °C
Index of Refraction: 1.417
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.28
ACD/KOC (pH 5.5): 144.16
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.28
ACD/KOC (pH 7.4): 144.16
Polar Surface Area: 17 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 119.6±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.735e+004
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.304E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -2.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4017
   Biowin2 (Non-Linear Model)     :   0.0611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5411
   Biowin6 (MITI Non-Linear Model):   0.4246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1434
 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):  3.17E+003 Pa (23.8 mm Hg)
  Log Koa (Koawin est  ): 3.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-010 
       Octanol/air (Koa) model:  1.51E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-008 
       Mackay model           :  7.56E-008 
       Octanol/air (Koa) model:  1.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4366 E-12 cm3/molecule-sec
      Half-Life =    24.501 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.49E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.728
      Log Koc:  0.941 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.99  hours
    Half-Life from Model Lake :        332  hours   (13.83 days)

 Removal In Wastewater Treatment:
    Total removal:               3.51  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                1.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.44            588          1000       
   Water     47.8            900          1000       
   Soil      43.6            1.8e+003     1000       
   Sediment  0.0989          8.1e+003     0          
     Persistence Time: 511 hr

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