ChemSpider 2D Image | Isoamyl chloride | C5H11Cl

Isoamyl chloride

  • Molecular FormulaC5H11Cl
  • Average mass106.594 Da
  • Monoisotopic mass106.054932 Da
  • ChemSpider ID7605

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

Isoamyl chloride
107-84-6 [RN]
1-Chlor-3-methylbutan [German] [ACD/IUPAC Name]
1-Chloro-3,3-dimethylpropane
1-Chloro-3-methylbutane [ACD/IUPAC Name]
1-Chloro-3-méthylbutane [French] [ACD/IUPAC Name]
203-525-5 [EINECS]
3-methylbutyl chloride
4-Chloro-2-methylbutane
87D3ZL9F7A
More...

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

MFCD00013693 [DBID]
NSC 6528 [DBID]
NSC6528 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11 Alfa Aesar L04181
      11-36/37/38 Alfa Aesar L11371
      16-26-37 Alfa Aesar L11371
      16-29-33 Alfa Aesar L04181
      3 Alfa Aesar L11371
      Danger Alfa Aesar L11371
      DANGER: FLAMMABLE, causes CNS effects, irritates skin & eyes Alfa Aesar L11371
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L04181
      FLAMMABLE Alfa Aesar L11371, L04181
      H225-H315-H319-H335 Alfa Aesar L11371
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L11371
  • Gas Chromatography
    • Retention Index (Kovats):

      679 (estimated with error: 72) NIST Spectra mainlib_227754, replib_20063, replib_58839, replib_125440
      696 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 80 C; CAS no: 107846; Active phase: Squalane; Carrier gas: N2; Substrate: Chezasorb AW-HMDS; Data type: Kovats RI; Authors: Pacakova, V.; Vojtechova, H.; Coufal, P., Reaction gas chromatography: study of the photodecomposition of halogenated hydrocarbons, Chromatographia, 25(7), 1988, 621-626.) NIST Spectra nist ri
      688 (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: 27 C; CAS no: 107846; 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
      691 (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: 49 C; CAS no: 107846; 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
      694 (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: 107846; 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
      697 (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: 86 C; CAS no: 107846; 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
      880 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 107846; 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
      886 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 107846; 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
      900 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 107846; 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
    • Retention Index (Normal Alkane):

      706.2 (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: 20 C; End T: 200 C; Start time: 5 min; CAS no: 107846; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      723 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 107846; 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
      692 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 107846; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri
      711.6 (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: 107846; 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
      687 (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: 30 C; CAS no: 107846; 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
      690 (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: 107846; 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

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): 2.60
ACD/BCF (pH 5.5): 55.66
ACD/KOC (pH 5.5): 618.11
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.66
ACD/KOC (pH 7.4): 618.11
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):  97.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -84.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  39.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -104.4 deg C
    BP  (exp database):  98.9 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 Estimate from Fragments:
    Wat Sol (v1.01 est) =  555.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-002  atm-m3/mole
   Group Method:   3.08E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-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:  0.018  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.962
      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):  4.97E+003 Pa (37.3 mm Hg)
  Log Koa (Koawin est  ): 2.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-010 
       Octanol/air (Koa) model:  2.25E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.18E-008 
       Mackay model           :  4.83E-008 
       Octanol/air (Koa) model:  1.8E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5709 E-12 cm3/molecule-sec
      Half-Life =     2.995 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.5E-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 :  1.813E-013  L/mol-sec
  Kb Half-Life at pH 8: 1.211E+011  years  
  Kb Half-Life at pH 7: 1.211E+012  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:  0.0255 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.077  hours
    Half-Life from Model Lake :      98.33  hours   (4.097 days)

 Removal In Wastewater Treatment:
    Total removal:              90.98  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:               88.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       30.5            71.9         1000       
   Water     46.8            360          1000       
   Soil      22              720          1000       
   Sediment  0.754           3.24e+003    0          
     Persistence Time: 132 hr




                    

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