ChemSpider 2D Image | 1-Chloro-3-methyl-2-butene | C5H9Cl

1-Chloro-3-methyl-2-butene

  • Molecular FormulaC5H9Cl
  • Average mass104.578 Da
  • Monoisotopic mass104.039276 Da
  • ChemSpider ID10000

More details:






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

1-Chlor-3-methyl-2-buten [German] [ACD/IUPAC Name]
1-Chlor-3-methylbut-2-en [German]
1-Chloro-3-methyl-2-butene [ACD/IUPAC Name]
1-Chloro-3-méthyl-2-butène [French] [ACD/IUPAC Name]
1-chloro-3-methylbut-2-ene
207-972-7 [EINECS]
2-Butene, 1-chloro-3-methyl- [ACD/Index Name]
503-60-6 [RN]
[503-60-6]
1,1-Dimethyl-3-chloro-1-propene
More...

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

KMT7V9LLBR [DBID]
MFCD00000982 [DBID]
303259_ALDRICH [DBID]
HSDB 6129 [DBID]
UNII:KMT7V9LLBR [DBID]
UNII-KMT7V9LLBR [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-36/37/38 Alfa Aesar A16545
      3 Alfa Aesar A16545
      9-16-26-33-37-60 Alfa Aesar A16545
      Danger Alfa Aesar A16545
      Danger Biosynth W-105968
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A16545
      GHS02; GHS07 Biosynth W-105968
      H225; H315; H319; H335 Biosynth W-105968
      H225-H315-H319-H335 Alfa Aesar A16545
      Highly Flammable/Irritant/Lachrymatory/Keep Cold SynQuest 1300-5-X0, 59259
      P210; P261; P305+P351+P338 Biosynth W-105968
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A16545
  • Gas Chromatography
    • Retention Index (Kovats):

      729 (estimated with error: 72) NIST Spectra mainlib_99455, replib_133292, replib_149638
    • Retention Index (Normal Alkane):

      760 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 503606; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      724 (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: 503606; 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
      726 (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: 503606; 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
    • Retention Index (Linear):

      751 (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: 503606; 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: 109.0±0.0 °C at 760 mmHg
Vapour Pressure: 29.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: 13.3±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.87
ACD/KOC (pH 5.5): 521.29
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.87
ACD/KOC (pH 7.4): 521.29
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 22.7±3.0 dyne/cm
Molar Volume: 115.9±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  113.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  109 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  383.9
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1182.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-002  atm-m3/mole
   Group Method:   1.34E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.104E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  0.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5864
   Biowin2 (Non-Linear Model)     :   0.4184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7949  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4585
   Biowin6 (MITI Non-Linear Model):   0.3462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6147
 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):  3.19E+003 Pa (23.9 mm Hg)
  Log Koa (Koawin est  ): 2.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-010 
       Octanol/air (Koa) model:  5.57E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-008 
       Mackay model           :  7.53E-008 
       Octanol/air (Koa) model:  4.46E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6709 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.925 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.654375 E-17 cm3/molecule-sec
      Half-Life =     0.172 Days (at 7E11 mol/cm3)
      Half-Life =      4.133 Hrs
   Fraction sorbed to airborne particulates (phi): 5.47E-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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.527 (BCF = 33.64)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.0134 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.088  hours
    Half-Life from Model Lake :      97.62  hours   (4.068 days)

 Removal In Wastewater Treatment:
    Total removal:              84.21  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     2.47  percent
    Total to Air:               81.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.01            1.99         1000       
   Water     57.6            360          1000       
   Soil      39.6            720          1000       
   Sediment  0.786           3.24e+003    0          
     Persistence Time: 108 hr




                    

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