ChemSpider 2D Image | 5-Chloro-1-pentyne | C5H7Cl

5-Chloro-1-pentyne

  • Molecular FormulaC5H7Cl
  • Average mass102.562 Da
  • Monoisotopic mass102.023628 Da
  • ChemSpider ID76053

More details:






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

14267-92-6 [RN]
1-Pentyne, 5-chloro- [ACD/Index Name]
238-159-5 [EINECS]
5-Chlor-1-pentin [German] [ACD/IUPAC Name]
5-Chloro-1-pentyne [ACD/IUPAC Name]
5-Chloro-1-pentyne [French] [ACD/IUPAC Name]
5-chloropent-1-yne
[14267-92-6] [RN]
160590-36-3 [RN]
4-Pentynyl chloride
More...

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

MFCD00001014 [DBID]
244376_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-36/37/38 Alfa Aesar L02835
      16-23-26-33-37 Alfa Aesar L02835
      3 Alfa Aesar L02835
      Danger Alfa Aesar L02835
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L02835
      FLAMMABLE / IRRITANT Alfa Aesar L02835
      H225-H315-H319-H335 Alfa Aesar L02835
      P210-P261-P280g-P243-P305+P351+P338 Alfa Aesar L02835
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      732 (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: 14267926; 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
    • Retention Index (Linear):

      735 (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: 14267926; 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, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 117.9±23.0 °C at 760 mmHg
Vapour Pressure: 20.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.1±3.0 kJ/mol
Flash Point: 15.6±0.0 °C
Index of Refraction: 1.438
Molar Refractivity: 27.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.35
ACD/KOC (pH 5.5): 321.73
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.35
ACD/KOC (pH 7.4): 321.73
Polar Surface Area: 0 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 106.2±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1300
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  625.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-003  atm-m3/mole
   Group Method:   6.58E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.588E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -0.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5873
   Biowin2 (Non-Linear Model)     :   0.4254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7993  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5563
   Biowin6 (MITI Non-Linear Model):   0.5533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8994
 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):  1.89E+003 Pa (14.2 mm Hg)
  Log Koa (Koawin est  ): 2.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-009 
       Octanol/air (Koa) model:  1.15E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-008 
       Mackay model           :  1.27E-007 
       Octanol/air (Koa) model:  9.16E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9989 E-12 cm3/molecule-sec
      Half-Life =     1.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.263 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.2E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.055 (BCF = 11.35)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.000658 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.935  hours
    Half-Life from Model Lake :        106  hours   (4.418 days)

 Removal In Wastewater Treatment:
    Total removal:              24.06  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:               21.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.94            28.4         1000       
   Water     31.4            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.157           3.24e+003    0          
     Persistence Time: 237 hr




                    

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