ChemSpider 2D Image | 5-Hexynoic acid | C6H8O2

5-Hexynoic acid

  • Molecular FormulaC6H8O2
  • Average mass112.127 Da
  • Monoisotopic mass112.052429 Da
  • ChemSpider ID126183

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

5-Hexinsäure [German] [ACD/IUPAC Name]
5-Hexynoic acid [ACD/Index Name] [ACD/IUPAC Name]
Acide 5-hexynoïque [French] [ACD/IUPAC Name]
hex-5-ynoic acid
53293-00-8 [RN]
5-hexaynoic acid
5-Hexyn-1-oic acid
5-HEXYNOIC ACID, 96%
5-HEXYNOICACID
610-982-8 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

53108_FLUKA [DBID]
544000_ALDRICH [DBID]
LMFA01030500 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 220.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 50.4±6.0 kJ/mol
Flash Point: 99.6±17.3 °C
Index of Refraction: 1.464
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.15
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 106.0±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.14  (Modified Grain method)
    Subcooled liquid VP: 0.16 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.146e+004
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-007  atm-m3/mole
   Group Method:   3.01E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.625E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -5.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7669
   Biowin2 (Non-Linear Model)     :   0.8869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3160  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7080
   Biowin6 (MITI Non-Linear Model):   0.8471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1008
 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):  21.3 Pa (0.16 mm Hg)
  Log Koa (Koawin est  ): 6.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-007 
       Octanol/air (Koa) model:  5.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-006 
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  4.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9435 E-12 cm3/molecule-sec
      Half-Life =     0.977 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.729 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): 8.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.532
      Log Koc:  0.877 

 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: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.06E+004  hours   (858.3 days)
    Half-Life from Model Lake : 2.248E+005  hours   (9367 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.769           23.4         1000       
   Water     31              208          1000       
   Soil      68.2            416          1000       
   Sediment  0.0628          1.87e+003    0          
     Persistence Time: 359 hr




                    

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