ChemSpider 2D Image | chloroethyne | C2HCl

chloroethyne

  • Molecular FormulaC2HCl
  • Average mass60.482 Da
  • Monoisotopic mass59.976677 Da
  • ChemSpider ID62197

More details:






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

593-63-5 [RN]
Chloracetylen [German] [ACD/IUPAC Name]
Chloroacetylene [ACD/IUPAC Name]
Chloroacétylène [French] [ACD/IUPAC Name]
chloroethyne
Ethyne, chloro- [ACD/Index Name]
ETHYNYL CHLORIDE
Monochloroacetylene
"ETHYNE, CHLORO-"
1-Chloroacetylene
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      394 (estimated with error: 72) NIST Spectra mainlib_163
    • Retention Index (Normal Alkane):

      320 (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: 593635; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: -30.0±9.0 °C at 760 mmHg
Vapour Pressure: 4861.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 21.5±3.0 kJ/mol
Flash Point: -128.5±14.3 °C
Index of Refraction: 1.408
Molar Refractivity: 14.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.30
ACD/KOC (pH 5.5): 158.27
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.30
ACD/KOC (pH 7.4): 158.27
Polar Surface Area: 0 Å2
Polarizability: 5.5±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 56.7±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  15.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -126 deg C
    BP  (exp database):  -30 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.812e+004
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15059 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 :   2.21E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.151E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -0.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6074
   Biowin2 (Non-Linear Model)     :   0.5737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8923  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5333
   Biowin6 (MITI Non-Linear Model):   0.5351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8214
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.41E+005 Pa (4.06E+003 mm Hg)
  Log Koa (Koawin est  ): 0.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-012 
       Octanol/air (Koa) model:  1.75E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-010 
       Mackay model           :  4.43E-010 
       Octanol/air (Koa) model:  1.4E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4700 E-12 cm3/molecule-sec
      Half-Life =     7.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    87.314 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000429 E-17 cm3/molecule-sec
      Half-Life =  2671.325 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.22E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.0221 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8142  hours   (48.85 min)
    Half-Life from Model Lake :      74.09  hours   (3.087 days)

 Removal In Wastewater Treatment:
    Total removal:              89.59  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.42  percent
    Total to Air:               89.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47.7            174          1000       
   Water     50.6            360          1000       
   Soil      1.63            720          1000       
   Sediment  0.0982          3.24e+003    0          
     Persistence Time: 123 hr




                    

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