1-Chloro-3-methyl-2-butene C5H9Cl structure

C5H9Cl structure
Molecular Formula C5H9Cl
Average mass 104.578 Da
Density 0.9±0.1 g/cm3
Boiling Point 109.0±0.0 °C at 760 mmHg
Flash Point 13.3±0.0 °C
Molar Refractivity 30.0±0.3 cm3
Polarizability 11.9±0.5 10-24cm3
Surface Tension 22.7±3.0 dyne/cm
Molar Volume 115.9±3.0 cm3
  • 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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