3-Butyn-1-ol C4H6O structure

Flashcard maker : Owen Clarke

C4H6O structure
Molecular Formula C4H6O
Average mass 70.090 Da
Density 0.9±0.1 g/cm3
Boiling Point 130.1±13.0 °C at 760 mmHg
Flash Point 36.1±0.0 °C
Molar Refractivity 19.9±0.3 cm3
Polarizability 7.9±0.5 10-24cm3
Surface Tension 37.0±3.0 dyne/cm
Molar Volume 75.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -63.6 °C SynQuest
      -63 °C Alfa Aesar
      -63 °C Manchester Organics C16109
      -63.6 °C Oxford University Chemical Safety Data (No longer updated)
      -63.6 °C Jean-Claude Bradley Open Melting Point Dataset 15638, 18776
      -63 °C Jean-Claude Bradley Open Melting Point Dataset 3745
      -63 °C Matrix Scientific
      -63 °C Alfa Aesar A11477
      -63 °C Matrix Scientific 009231
      -63.6 °C SynQuest 53053, P311-A-35
      -64 °C Oakwood 009077
      -63.6 °C (Literature) LabNetwork LN00008189
    • Experimental Boiling Point:

      129-130 °C Alfa Aesar
      129-130 °C Manchester Organics C16109
      128.9 °C Oxford University Chemical Safety Data (No longer updated)
      129-130 °C Matrix Scientific
      129-130 °C Alfa Aesar A11477
      129-130 °C Matrix Scientific 009231
      129 °C SynQuest 53053, P311-A-35
      128 °C Oakwood 009077
      128.9 °C (Literature) LabNetwork LN00008189
    • Experimental Optical Rotation:

      1.441 Matrix Scientific 009231
    • Experimental Flash Point:

      36 °C Alfa Aesar
      97 F (36.1111 °C)
      Oxford University Chemical Safety Data (No longer updated)
      36 °C Alfa Aesar
      36 °F (2.2222 °C)
      Alfa Aesar A11477
      36 °C SynQuest 53053, P311-A-35
      36 °C Oakwood 009077
      97 °C LabNetwork LN00008189
    • Experimental Gravity:

      20 g/mL Merck Millipore 4715
      20 g/l Merck Millipore 4715, 841543
      20 g/mL SynQuest P311-A-35
      0.927 g/mL Alfa Aesar A11477
      0.927 g/mL Matrix Scientific 009231
      0.925 g/mL SynQuest P311-A-35
      0.927 g/mL Oakwood 009077
      0.927 g/mL Fluorochem
      0.927 g/l Fluorochem 009077
    • Experimental Refraction Index:

      1.441 Alfa Aesar A11477
      1.441 Matrix Scientific 009231
      1.441 SynQuest 53053, P311-A-35
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -64 °C J&K Scientific 250945
  • 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
      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
  • Gas Chromatography
    • Retention Index (Kovats):

      659 (estimated with error: 41) NIST Spectra mainlib_227520, replib_53367, replib_118179, replib_250278
    • Retention Index (Normal Alkane):

      660 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 927742; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) NIST Spectra nist ri

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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