ChemSpider 2D Image | 3-Butynol | C4H6O

3-Butynol

  • Molecular FormulaC4H6O
  • Average mass70.090 Da
  • Monoisotopic mass70.041862 Da
  • ChemSpider ID12977

More details:






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

3-Butin-1-ol [German] [ACD/IUPAC Name]
3-Butyn-1-ol [ACD/Index Name] [ACD/IUPAC Name]
3-Butyn-1-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
3-Butynol
But-3-in-1-ol
But-3-yn-1-ol
(2-HYDROXYETHYL)ACETYLENE
[927-74-2]
1-Butyn-4-ol
213-161-9 [EINECS]
More...

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

130850_ALDRICH [DBID]
19195_FLUKA [DBID]
AI3-25453 [DBID]
bmse000362 [DBID]
BRN 0773710 [DBID]
C06146 [DBID]
MFCD00002955 [DBID]
NSC 9708 [DBID]
NSC9708 [DBID]
ZINC01700120 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated)
    • Stability:

      Stable. Substances to be avoided include oxidizing agents, acids and acid anhydrides, copperand copper alloys. Flammable. Oxford University Chemical Safety Data (No longer updated)
    • Toxicity:

      http://ptcl.chem.ox.ac.uk/MSDS/BU/butyl anthranilate.html Oxford University Chemical Safety Data (No longer updated)
    • Safety:

      10-36/37/38 Alfa Aesar A11477
      23-26-37 Alfa Aesar A11477
      3 Alfa Aesar A11477
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A11477
      Flammable/Toxic/Harmful SynQuest P311-A-35
      H226-H315-H319-H335 Alfa Aesar A11477
      IRRITANT, FLAMMABLE Matrix Scientific 009231
      P261-P280g-P305+P351+P338 Alfa Aesar A11477
      R10,R36/37/38 SynQuest 53053, P311-A-35
      S13,S16,S23,S24/25,S33,S36/37/39,S45 SynQuest 53053, P311-A-35
      Safety glasses. Adequate ventilation. 5000 mg kg-1, SKN-RBT LD50 > 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated)
      Toxic/Flammable/Irritant SynQuest 53053, P311-A-35
      Warning Alfa Aesar A11477
    • Chemical Class:

      A terminal acetylenic compound that is but-1-yne with one of the methyl hydrogens substituted by a hydroxy group. ChEBI CHEBI:27444
  • Gas Chromatography

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

Density: 0.9±0.1 g/cm3
Boiling Point: 130.1±13.0 °C at 760 mmHg
Vapour Pressure: 4.4±0.5 mmHg at 25°C
Enthalpy of Vaporization: 42.9±6.0 kJ/mol
Flash Point: 36.1±0.0 °C
Index of Refraction: 1.439
Molar Refractivity: 19.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.38
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.38
Polar Surface Area: 20 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 75.8±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -63.6 deg C
    BP  (exp database):  129 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.821e+005
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1382e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-007  atm-m3/mole
   Group Method:   2.50E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -4.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8729
   Biowin2 (Non-Linear Model)     :   0.9582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2042  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7636
   Biowin6 (MITI Non-Linear Model):   0.9141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0208
 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):  523 Pa (3.92 mm Hg)
  Log Koa (Koawin est  ): 4.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E-009 
       Octanol/air (Koa) model:  9.04E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-007 
       Mackay model           :  4.59E-007 
       Octanol/air (Koa) model:  7.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3097 E-12 cm3/molecule-sec
      Half-Life =     0.869 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.427 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): 3.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.443
      Log Koc:  0.388 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1962  hours   (81.73 days)
    Half-Life from Model Lake : 2.147E+004  hours   (894.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.71            20.8         1000       
   Water     44.7            360          1000       
   Soil      53.5            720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 390 hr




                    

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