ChemSpider 2D Image | (Z)-2-Buten-1-ol | C4H8O

(Z)-2-Buten-1-ol

  • Molecular FormulaC4H8O
  • Average mass72.106 Da
  • Monoisotopic mass72.057518 Da
  • ChemSpider ID558887
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-Buten-1-ol [ACD/IUPAC Name]
(2Z)-2-Buten-1-ol [German] [ACD/IUPAC Name]
(2Z)-2-Butén-1-ol [French] [ACD/IUPAC Name]
(2Z)-But-2-en-1-ol
(Z)-2-Buten-1-ol
2-Buten-1-ol, (2Z)- [ACD/Index Name]
2-Buten-1-ol, (Z)-
(Z)-But-2-en-1-ol
(Z)-CH3CH=CHCH2OH
134807-28-6 [RN]
More...

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

NSC17480 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      670 (estimated with error: 41) NIST Spectra mainlib_118176, replib_54345
    • Retention Index (Normal Alkane):

      596.5 (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: 4088602; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 123.6±8.0 °C at 760 mmHg
Vapour Pressure: 6.2±0.5 mmHg at 25°C
Enthalpy of Vaporization: 42.1±6.0 kJ/mol
Flash Point: 37.2±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 22.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 48.42
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.59
ACD/KOC (pH 7.4): 48.42
Polar Surface Area: 20 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 85.7±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):  121.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-30 deg C
    BP  (exp database):  123 deg C
    VP  (exp database):  6.00E+01 mm Hg at 63 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.272e+005
       log Kow used: 0.63 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.66e+005 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3211e+005 mg/L
    Wat Sol (Exper. database match) =  166000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-006  atm-m3/mole
   Group Method:   4.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.438E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -3.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9804
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4981  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1422  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7210
   Biowin6 (MITI Non-Linear Model):   0.8759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4505
 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):  728 Pa (5.46 mm Hg)
  Log Koa (Koawin est  ): 4.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E-009 
       Octanol/air (Koa) model:  2.92E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.49E-007 
       Mackay model           :  3.3E-007 
       Octanol/air (Koa) model:  2.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9450 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.5450 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.141 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.900 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.39E-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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      57.49  hours   (2.396 days)
    Half-Life from Model Lake :      698.4  hours   (29.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.334           1.42         1000       
   Water     43.1            208          1000       
   Soil      56.4            416          1000       
   Sediment  0.0775          1.87e+003    0          
     Persistence Time: 223 hr




                    

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