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ChemSpider 2D Image | 2-Chloro-4-methylpentane | C6H13Cl

2-Chloro-4-methylpentane

  • Molecular FormulaC6H13Cl
  • Average mass120.620 Da
  • Monoisotopic mass120.070580 Da
  • ChemSpider ID82546

More details:






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

2-Chlor-4-methylpentan [German] [ACD/IUPAC Name]
2-Chloro-4-methylpentane [ACD/IUPAC Name]
2-Chloro-4-méthylpentane [French] [ACD/IUPAC Name]
Pentane, 2-chloro-4-methyl- [ACD/Index Name]
128399-30-4 [RN]
25346-32-1 [RN]
258-31-1 [RN]
2-chloro 4-methyl pentane
MFCD00060782 [MDL number]
PENTANE,2-CHLORO-4-METHYL-
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      694 (estimated with error: 72) NIST Spectra mainlib_114650
      800 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Start T: 90 C; CAS no: 25346321; Active phase: Apiezon L; Carrier gas: He; Data type: Kovats RI; Authors: Morishita, F.; Terashima, Y.; Ichise, M.; Kojima, T., Prediction of retention indices from molecular structures of chlorinated alkanes, J. Chromatogr. Sci., 21, 1983, 209-213.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      754 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 25346321; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 54(12), 1999, 1272-1279, In original 1272-1279.) NIST Spectra nist ri
      763 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 25346321; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 117.7±8.0 °C at 760 mmHg
Vapour Pressure: 20.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.1±3.0 kJ/mol
Flash Point: 20.8±16.5 °C
Index of Refraction: 1.410
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.22
ACD/KOC (pH 5.5): 1110.72
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.22
ACD/KOC (pH 7.4): 1110.72
Polar Surface Area: 0 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 139.7±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  94.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -87.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  21.3  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  113 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  125.9
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  305.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-002  atm-m3/mole
   Group Method:   4.99E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.685E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  0.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5787
   Biowin2 (Non-Linear Model)     :   0.3643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7594  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3037
   Biowin6 (MITI Non-Linear Model):   0.2129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2770
 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):  2.67E+003 Pa (20 mm Hg)
  Log Koa (Koawin est  ): 3.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-009 
       Octanol/air (Koa) model:  4.37E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-008 
       Mackay model           :  9E-008 
       Octanol/air (Koa) model:  3.49E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0901 E-12 cm3/molecule-sec
      Half-Life =     2.615 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193
      Log Koc:  2.286 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.496E-012  L/mol-sec
  Kb Half-Life at pH 8: 2.313E+009  years  
  Kb Half-Life at pH 7: 2.313E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.914 (BCF = 82.06)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.0338 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.14  hours
    Half-Life from Model Lake :      104.5  hours   (4.355 days)

 Removal In Wastewater Treatment:
    Total removal:              93.20  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     5.90  percent
    Total to Air:               87.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       24.1            62.8         1000       
   Water     40.7            360          1000       
   Soil      33.7            720          1000       
   Sediment  1.45            3.24e+003    0          
     Persistence Time: 152 hr




                    

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