ChemSpider 2D Image | 1,4-Butynediol | C4H6O2


  • Molecular FormulaC4H6O2
  • Average mass86.089 Da
  • Monoisotopic mass86.036781 Da
  • ChemSpider ID7775

More details:

Featured data source

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

1,4-Butinodiol [Spanish]
1,4-Butynediol [Wiki]
2-Butin-1,4-diol [German] [ACD/IUPAC Name]
2-Butyne-1,4-diol [ACD/IUPAC Name]
2-Butyne-1,4-diol [French] [ACD/IUPAC Name]
Butynediol-1,4 [French]

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

19180_FLUKA [DBID]
19190_FLUKA [DBID]
AI3-61467 [DBID]
BRN 1071237 [DBID]
C02497 [DBID]
CHEBI:16413 [DBID]
HSDB 2004 [DBID]
NSC 834 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable solid. Incompatible with strong oxidizingagents, acid chlorides, acid anhydrides, strong acids, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 105 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      21-23/25-34-43-48/22 Alfa Aesar A14539
      25-26-36/37/39-45-46 Alfa Aesar A14539
      6.1 Alfa Aesar A14539
      Danger Alfa Aesar A14539
      DANGER: POISON, CORROSIVE, burns eyes, skin, lungs Alfa Aesar A14539
      DANGER: POISON, CORROSIVE, irritates eyes, skin, lungs Alfa Aesar A14539
      H301-H331-H314-H373-H312-H317 Alfa Aesar A14539
      P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A14539
      Safety glasses, adequate ventilation. Do not breathe dust. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 238.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 55.2±6.0 kJ/mol
Flash Point: 152.2±0.0 °C
Index of Refraction: 1.506
Molar Refractivity: 21.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.10
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.97
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.97
Polar Surface Area: 40 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 72.9±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) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00248  (Modified Grain method)
    MP  (exp database):  50 deg C
    BP  (exp database):  238 deg C
    VP  (exp database):  5.56E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000982 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.958e+005
       log Kow used: -0.93 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.74e+005 mg/L (25 deg C)
        Exper. Ref:  HORT,EV (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  374000.00
       Exper. Ref:  HORT,EV (1978)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.530E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -6.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0240
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3289  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9824  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8771
   Biowin6 (MITI Non-Linear Model):   0.9482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1536
 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):  0.131 Pa (0.000982 mm Hg)
  Log Koa (Koawin est  ): 5.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-005 
       Octanol/air (Koa) model:  4.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000827 
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  3.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8180 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.795 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): 0.00133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.773E+004  hours   (1572 days)
    Half-Life from Model Lake : 4.116E+005  hours   (1.715E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.374           7.58         1000       
   Water     36.8            208          1000       
   Soil      62.8            416          1000       
   Sediment  0.0637          1.87e+003    0          
     Persistence Time: 331 hr


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