ChemSpider 2D Image | dichlorobutane | C4H8Cl2

dichlorobutane

  • Molecular FormulaC4H8Cl2
  • Average mass127.012 Da
  • Monoisotopic mass126.000305 Da
  • ChemSpider ID105392

More details:

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

1,2-Dichlor-2-methylpropan [German] [ACD/IUPAC Name]
1,2-Dichloro-2-methylpropane [ACD/IUPAC Name]
1,2-Dichloro-2-méthylpropane [French] [ACD/IUPAC Name]
26761-81-9 [RN]
594-37-6 [RN]
dichlorobutane [Wiki]
Propane, 1,2-dichloro-2-methyl- [ACD/Index Name]
1, 2-Dichloro-2-methylpropane
1,2-Dichloroisobutane
13222-26-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC166449 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      717 (estimated with error: 72) NIST Spectra mainlib_107508, replib_163817, replib_230372
      720 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 110 C; CAS no: 594376; Active phase: Squalane; Carrier gas: N2; Substrate: Chromosorb W (60-80 mesh); Data type: Kovats RI; Authors: Engewald, V.W.; Mai, H.; Muhlstadt, M., Gaschromatographische Charakterisierung von Chlorierungs-produkten des Isobutens, J. Prakt. Chem., 318(4), 1976, 565-574.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      732.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 594376; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri
      733 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 594376; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 594376; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Criteria for Evaluation of Elution Order of Isomeric Organic Compounds, Zh. Phys. Khim. (Rus.), 77(1), 2003, 92-98, In original 92-98., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 594376; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) NIST Spectra nist ri
      1032.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 220 C; End time: 50 min; Start time: 3 min; CAS no: 594376; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri

    • Retention Index (Linear):

      719 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 594376; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 106.5±0.0 °C at 760 mmHg
Vapour Pressure: 32.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.1±3.0 kJ/mol
Flash Point: 15.6±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.35
ACD/KOC (pH 5.5): 491.02
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.35
ACD/KOC (pH 7.4): 491.02
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 117.4±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  28.3  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  106.5 deg C
    VP  (exp database):  2.81E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  464.6
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1051.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -0.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2804
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4543
   Biowin6 (MITI Non-Linear Model):   0.1748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3394
 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):  3.75E+003 Pa (28.1 mm Hg)
  Log Koa (Koawin est  ): 2.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-010 
       Octanol/air (Koa) model:  1.41E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-008 
       Mackay model           :  6.41E-008 
       Octanol/air (Koa) model:  1.12E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6269 E-12 cm3/molecule-sec
      Half-Life =    17.061 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.65E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.237E-009  L/mol-sec
  Kb Half-Life at pH 8: 1.775E+007  years  
  Kb Half-Life at pH 7: 1.775E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.381 (BCF = 24.05)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.0214 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.181  hours
    Half-Life from Model Lake :      107.4  hours   (4.474 days)

 Removal In Wastewater Treatment:
    Total removal:              89.37  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:               87.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       42.2            409          1000       
   Water     45.6            900          1000       
   Soil      11.7            1.8e+003     1000       
   Sediment  0.549           8.1e+003     0          
     Persistence Time: 173 hr

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