ChemSpider 2D Image | 6-Chloro-1-hexyne | C6H9Cl

6-Chloro-1-hexyne

  • Molecular FormulaC6H9Cl
  • Average mass116.589 Da
  • Monoisotopic mass116.039276 Da
  • ChemSpider ID239281

More details:

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

10297-06-0 [RN]
1-Hexyne, 6-chloro- [ACD/Index Name]
6-Chlor-1-hexin [German] [ACD/IUPAC Name]
6-Chloro-1-hexyne [ACD/IUPAC Name]
6-Chloro-1-hexyne [French] [ACD/IUPAC Name]
6-chlorohex-1-yne
MFCD00013697 [MDL number]
[10297-06-0] [RN]
1-Hexyne,6-chloro-
5-hexynechloride
More...

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

469777_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC116032 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 146.3±23.0 °C at 760 mmHg
Vapour Pressure: 5.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.8±3.0 kJ/mol
Flash Point: 38.1±18.0 °C
Index of Refraction: 1.443
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.02
ACD/KOC (pH 5.5): 514.08
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.02
ACD/KOC (pH 7.4): 514.08
Polar Surface Area: 0 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 122.7±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  444.6
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-002  atm-m3/mole
   Group Method:   9.30E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.881E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -0.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5806
   Biowin2 (Non-Linear Model)     :   0.3776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7683  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5640
   Biowin6 (MITI Non-Linear Model):   0.5594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9254
 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):  667 Pa (5 mm Hg)
  Log Koa (Koawin est  ): 3.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-009 
       Octanol/air (Koa) model:  2.68E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-007 
       Mackay model           :  3.6E-007 
       Octanol/air (Koa) model:  2.14E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4120 E-12 cm3/molecule-sec
      Half-Life =     1.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.327 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): 2.61E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.433 (BCF = 27.11)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.00093 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.782  hours
    Half-Life from Model Lake :        110  hours   (4.582 days)

 Removal In Wastewater Treatment:
    Total removal:              30.75  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.35  percent
    Total to Air:               27.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.39            24.6         1000       
   Water     24.1            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.265           3.24e+003    0          
     Persistence Time: 291 hr

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