ChemSpider 2D Image | MFCD00018875 | C5H11Cl

MFCD00018875

  • Molecular FormulaC5H11Cl
  • Average mass106.594 Da
  • Monoisotopic mass106.054932 Da
  • ChemSpider ID11744

More details:






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

1-Methylbutyl chloride
210-885-7 [EINECS]
2-Chloropentane [ACD/IUPAC Name]
2-Chloropentane [French] [ACD/IUPAC Name]
2-Chlorpentan [German] [ACD/IUPAC Name]
MFCD00018875
Pentane, 2-chloro- [ACD/Index Name]
1001-89-4 [RN]
125591-31-3 [RN]
29882-57-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

476404_ALDRICH [DBID]
NSC 7899 [DBID]
NSC7899 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      659 (estimated with error: 72) NIST Spectra mainlib_58842, replib_160731, replib_1367
      712 (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: 625296; 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
      686 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 625296; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      869 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 625296; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMC; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
      874 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 625296; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMC; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
      880 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 625296; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMC; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
      884 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 75 m; Column type: Capillary; Start T: 90 C; CAS no: 625296; Active phase: PEG-20M; 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):

      702 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 625296; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 625296; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      712 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 625296; 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
      703.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 625296; Active phase: Silicone oil; Carrier gas: N2; Data type: Normal alkane RI; Authors: Hepburn, D.R.; Hudson, H.R., Gas chromatography of alkyl halides on a silicone oil capillary column, J. Chromatogr., 103, 1975, 166-169.) NIST Spectra nist ri
    • Retention Index (Linear):

      696 (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: 625296; 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

Density: 0.9±0.1 g/cm3
Boiling Point: 98.3±8.0 °C at 760 mmHg
Vapour Pressure: 46.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.4±3.0 kJ/mol
Flash Point: 9.8±16.5 °C
Index of Refraction: 1.404
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.03
ACD/KOC (pH 5.5): 787.20
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.03
ACD/KOC (pH 7.4): 787.20
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 22.3±3.0 dyne/cm
Molar Volume: 122.8±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  84.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  39.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -80 deg C
    BP  (exp database):  99 deg C
    VP  (exp database):  4.87E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  319.9
       log Kow used: 2.98 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  465 mg/L (25 deg C)
        Exper. Ref:  HINE,J & MOOKERJEE,PK (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  555.47 mg/L
    Wat Sol (Exper. database match) =  465.00
       Exper. Ref:  HINE,J & MOOKERJEE,PK (1975)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-002  atm-m3/mole
   Group Method:   2.94E-002  atm-m3/mole
   Exper Database: 1.47E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -0.221  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5854
   Biowin2 (Non-Linear Model)     :   0.4115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7904  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4451
   Biowin6 (MITI Non-Linear Model):   0.4031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5484
 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):  6.49E+003 Pa (48.7 mm Hg)
  Log Koa (Koawin est  ): 3.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62E-010 
       Octanol/air (Koa) model:  3.9E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.67E-008 
       Mackay model           :  3.7E-008 
       Octanol/air (Koa) model:  3.12E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6854 E-12 cm3/molecule-sec
      Half-Life =     3.983 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.68E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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 = 1.593 (BCF = 39.14)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.0147 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.095  hours
    Half-Life from Model Lake :      98.52  hours   (4.105 days)

 Removal In Wastewater Treatment:
    Total removal:              85.43  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     2.87  percent
    Total to Air:               82.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28.9            95.6         1000       
   Water     40.1            360          1000       
   Soil      30.4            720          1000       
   Sediment  0.646           3.24e+003    0          
     Persistence Time: 155 hr




                    

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