ChemSpider 2D Image | 3-Buten-2-ol | C4H8O

3-Buten-2-ol

  • Molecular FormulaC4H8O
  • Average mass72.106 Da
  • Monoisotopic mass72.057518 Da
  • ChemSpider ID11224

More details:



Featured data source



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

3-Buten-2-ol [ACD/Index Name] [ACD/IUPAC Name]
3-Buten-2-ol [German] [ACD/IUPAC Name]
3-Butén-2-ol [French] [ACD/IUPAC Name]
3-Butene-2-ol
but-3-en-2-ol
Vinylethyl alcohol
1-buten-3-ol
1-Methyl-2-propenol
1-Methylallyl alcohol
209-929-8 [EINECS]
More...

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

AI3-28424 [DBID]
B86400_ALDRICH [DBID]
BRN 1361410 [DBID]
MFCD00004543 [DBID]
NSC 17481 [DBID]
NSC17481 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-24/25-41-51/53 Alfa Aesar L14787
      20-26-27-36/37/39-45-57 Alfa Aesar L14787
      3 Alfa Aesar L14787
      Danger Alfa Aesar L14787
      F,Xn Abblis Chemicals AB1008278
      FLAMMABLE / HARMFUL TO THE ENVIRONMENT / TOXIC Alfa Aesar L14787
      H225-H301-H311-H318-H411 Alfa Aesar L14787
      P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501a Alfa Aesar L14787
      TOXIC, FLAMMABLE Matrix Scientific 007660
  • Gas Chromatography
    • Retention Index (Kovats):

      571 (estimated with error: 41) NIST Spectra mainlib_228214, replib_63615, replib_249622, replib_286
      542 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 598323; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      543 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 598323; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      536.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 598323; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1022 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 180 C; End time: 40 min; CAS no: 598323; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Shibamoto, T., Antioxidant properties of aroma compounds isolated from soybeans and mung beans, J. Agric. Food Chem., 48, 2000, 4290-4293., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 598323; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 97.3±0.0 °C at 760 mmHg
Vapour Pressure: 24.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±6.0 kJ/mol
Flash Point: 16.7±0.0 °C
Index of Refraction: 1.412
Molar Refractivity: 21.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 43.63
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 43.63
Polar Surface Area: 20 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 24.3±3.0 dyne/cm
Molar Volume: 87.5±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  89.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  24.7  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  96-97 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.259e+005
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0355e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.861E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -3.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8719
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1998  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6271
   Biowin6 (MITI Non-Linear Model):   0.8105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5029
 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):  3.11E+003 Pa (23.3 mm Hg)
  Log Koa (Koawin est  ): 4.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-010 
       Octanol/air (Koa) model:  3.44E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.49E-008 
       Mackay model           :  7.73E-008 
       Octanol/air (Koa) model:  2.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3973 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.843 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.61E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.048
      Log Koc:  0.311 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      67.69  hours   (2.82 days)
    Half-Life from Model Lake :      809.7  hours   (33.74 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.822           5.29         1000       
   Water     46.6            360          1000       
   Soil      52.5            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 330 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form