ChemSpider 2D Image | 1,2-butanediol | C4H10O2

1,2-butanediol

  • Molecular FormulaC4H10O2
  • Average mass90.121 Da
  • Monoisotopic mass90.068077 Da
  • ChemSpider ID10948

More details:






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

±-1,2-Butanediol
1,2-(Dihydroxy)butane
1,2-Butandiol [German] [ACD/IUPAC Name]
1,2-butanediol [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
1,2-Butanediol [French] [ACD/Index Name] [ACD/IUPAC Name]
1,2-Butanediol, (±)-
1,2-Butylene glycol
1,2-Dihydroxybutane
1,2-dihydroxylbutane
209-527-2 [EINECS]
More...

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

177652_ALDRICH [DBID]
18930_FLUKA [DBID]
AI3-07554 [DBID]
BRN 0969169 [DBID]
HSDB 1507 [DBID]
NSC 24242 [DBID]
NSC24242 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      824 (estimated with error: 41) NIST Spectra mainlib_230332, replib_108153, replib_715, replib_335221
      809 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 584032; 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):

      860 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 584032; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      1563 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 320 C; End time: 45 min; Start time: 5 min; CAS no: 584032; Active phase: FFAP; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Nebesny, E.; Budryn, G.; Kula, J.; Majda, T., The effect of roasting method on headspace composition of robusta coffee bean aroma, Eur. Food Res. Technol., 225, 2007, 9-19.) NIST Spectra nist ri
    • Retention Index (Linear):

      812.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 584032; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 190.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.6±6.0 kJ/mol
Flash Point: 93.3±0.0 °C
Index of Refraction: 1.438
Molar Refractivity: 23.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.81
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.98
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.98
Polar Surface Area: 40 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 90.0±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0748  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  194 deg C
    VP  (exp database):  5.01E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.204e+005
       log Kow used: -0.29 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  BOSCHE,H & SCHNEIDER,K (1985)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  BOSCHE,H & SCHNEIDER,K (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-007  atm-m3/mole
   Group Method:   1.86E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.024E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -5.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0221
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3200  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9766  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8149
   Biowin6 (MITI Non-Linear Model):   0.9377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9082
 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):  6.68 Pa (0.0501 mm Hg)
  Log Koa (Koawin est  ): 4.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49E-007 
       Octanol/air (Koa) model:  1.34E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-005 
       Mackay model           :  3.59E-005 
       Octanol/air (Koa) model:  1.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8896 E-12 cm3/molecule-sec
      Half-Life =     0.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.61E-005 (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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2418  hours   (100.7 days)
    Half-Life from Model Lake : 2.645E+004  hours   (1102 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.09            16.2         1000       
   Water     40.9            208          1000       
   Soil      56.9            416          1000       
   Sediment  0.0712          1.87e+003    0          
     Persistence Time: 261 hr




                    

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