ChemSpider 2D Image | hexa-1,3,5-triyne | C6H

hexa-1,3,5-triyne

  • Molecular FormulaC6H
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID10809203

More details:






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

Density:
Boiling Point: 93.0±23.0 °C at 760 mmHg
Vapour Pressure: 57.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.9±0.8 kJ/mol
Flash Point: -6.4±16.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.10
ACD/KOC (pH 5.5): 349.54
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.10
ACD/KOC (pH 7.4): 349.54
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  106.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  33.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  630.3
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1374.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.134E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -0.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7123
   Biowin2 (Non-Linear Model)     :   0.8762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0355  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4917
   Biowin6 (MITI Non-Linear Model):   0.5956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4898
     BioHC Half-Life (days)     :   3.0886

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.2E+003 Pa (31.5 mm Hg)
  Log Koa (Koawin est  ): 2.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E-010 
       Octanol/air (Koa) model:  4.98E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.58E-008 
       Mackay model           :  5.71E-008 
       Octanol/air (Koa) model:  3.98E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8300 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.011 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.009000 E-17 cm3/molecule-sec
      Half-Life =   127.333 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.15E-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 = 0.914 (BCF = 8.199)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.0152 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9114  hours   (54.69 min)
    Half-Life from Model Lake :      82.11  hours   (3.421 days)

 Removal In Wastewater Treatment:
    Total removal:              85.62  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.79  percent
    Total to Air:               84.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.88            4.02         1000       
   Water     82.3            360          1000       
   Soil      11.5            720          1000       
   Sediment  0.326           3.24e+003    0          
     Persistence Time: 75.5 hr




                    

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