ChemSpider 2D Image | 2,2-Dichloro-3-methylbutane | C5H10Cl2

2,2-Dichloro-3-methylbutane

  • Molecular FormulaC5H10Cl2
  • Average mass141.039 Da
  • Monoisotopic mass140.015961 Da
  • ChemSpider ID26758

More details:






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

17773-66-9 [RN]
2,2-Dichlor-3-methylbutan [German] [ACD/IUPAC Name]
2,2-Dichloro-3-methylbutane [ACD/IUPAC Name]
2,2-Dichloro-3-méthylbutane [French] [ACD/IUPAC Name]
Butane, 2,2-dichloro-3-methyl- [ACD/Index Name]
Butane,2,2-dichloro-3-methyl-
MFCD21608311

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

  • Gas Chromatography
    • Retention Index (Kovats):

      684 (estimated with error: 72) NIST Spectra mainlib_3766
    • Retention Index (Normal Alkane):

      790 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 17773669; Active phase: Squalane; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Tourres, D.A., Separation of mono- and dichloro-methyl butanes and of monochloro-methyl butenes by preparative gas chromatography, Chromatographia, 1, 1968, 437-442.) NIST Spectra nist ri
      796 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 17773669; Active phase: Squalane; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Tourres, D.A., Separation of mono- and dichloro-methyl butanes and of monochloro-methyl butenes by preparative gas chromatography, Chromatographia, 1, 1968, 437-442.) 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: 119.2±8.0 °C at 760 mmHg
Vapour Pressure: 19.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.3±3.0 kJ/mol
Flash Point: 25.3±14.6 °C
Index of Refraction: 1.432
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.32
ACD/KOC (pH 5.5): 1008.64
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.32
ACD/KOC (pH 7.4): 1008.64
Polar Surface Area: 0 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 134.3±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  85.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -71.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  68.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  44.88
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  190.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.832E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  0.065  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2737
   Biowin2 (Non-Linear Model)     :   0.0119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3129
   Biowin6 (MITI Non-Linear Model):   0.0782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0680
 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):  8.79E+003 Pa (65.9 mm Hg)
  Log Koa (Koawin est  ): 3.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-010 
       Octanol/air (Koa) model:  1.4E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-008 
       Mackay model           :  2.73E-008 
       Octanol/air (Koa) model:  1.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8536 E-12 cm3/molecule-sec
      Half-Life =    12.531 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.98E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.4
      Log Koc:  2.189 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.158E-010  L/mol-sec
  Kb Half-Life at pH 8: 2.398E+007  years  
  Kb Half-Life at pH 7: 2.398E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.245 (BCF = 175.9)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.0284 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.236  hours
    Half-Life from Model Lake :      113.1  hours   (4.711 days)

 Removal In Wastewater Treatment:
    Total removal:              92.56  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    13.52  percent
    Total to Air:               78.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.9            301          1000       
   Water     25.3            900          1000       
   Soil      49.9            1.8e+003     1000       
   Sediment  3.91            8.1e+003     0          
     Persistence Time: 311 hr




                    

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