ChemSpider 2D Image | Dichloroisobutane | C4H8Cl2

Dichloroisobutane

  • Molecular FormulaC4H8Cl2
  • Average mass127.012 Da
  • Monoisotopic mass126.000305 Da
  • ChemSpider ID11174

More details:






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

1,1-Dichlor-2-methylpropan [German] [ACD/IUPAC Name]
1,1-Dichloro-2-methylpropane [ACD/IUPAC Name]
1,1-Dichloro-2-méthylpropane [French] [ACD/IUPAC Name]
1,1-Dichloroisobutane
Dichloro-2-methylpropane
Dichloroisobutane
Propane, 1,1-dichloro-2-methyl- [ACD/Index Name]
Propane, dichloro-2-methyl-
209-837-8 [EINECS]
27177-44-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1697040 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      748 (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: 598765; 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):

      727 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 598765; 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: 598765; 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.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 102.4±8.0 °C at 760 mmHg
Vapour Pressure: 39.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.7±3.0 kJ/mol
Flash Point: 15.7±14.6 °C
Index of Refraction: 1.425
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: 2.41
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.41
ACD/KOC (pH 5.5): 391.55
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.41
ACD/KOC (pH 7.4): 391.55
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 118.1±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  28.9  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  106 deg C
    VP  (exp database):  4.00E+01 mm Hg at 28 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  498.6
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1199.7 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:   1.14E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.687E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -0.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4643
   Biowin2 (Non-Linear Model)     :   0.0758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2359
   Biowin6 (MITI Non-Linear Model):   0.0704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3159
 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):  5.33E+003 Pa (40 mm Hg)
  Log Koa (Koawin est  ): 2.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E-010 
       Octanol/air (Koa) model:  1.31E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-008 
       Mackay model           :  4.5E-008 
       Octanol/air (Koa) model:  1.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3775 E-12 cm3/molecule-sec
      Half-Life =     7.765 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    93.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.27E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.513E-013  L/mol-sec
  Kb Half-Life at pH 8: 3.372E+010  years  
  Kb Half-Life at pH 7: 3.372E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.353 (BCF = 22.57)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.0114 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.208  hours
    Half-Life from Model Lake :      107.7  hours   (4.486 days)

 Removal In Wastewater Treatment:
    Total removal:              81.88  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:               80.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       34.9            186          1000       
   Water     45.1            900          1000       
   Soil      19.4            1.8e+003     1000       
   Sediment  0.511           8.1e+003     0          
     Persistence Time: 176 hr




                    

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