ChemSpider 2D Image | KN5950000 | C6H12O

KN5950000

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID7817

More details:






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

(Butyloxy)ethylene
1-(Ethenyloxy)butane
1-(Vinyloxy)butan [German] [ACD/IUPAC Name]
1-(Vinyloxy)butane [ACD/IUPAC Name]
1-(Vinyloxy)butane [French] [ACD/IUPAC Name]
111-34-2 [RN]
203-860-7 [EINECS]
4-01-00-02052 [Beilstein]
Butane, 1- (ethenyloxy)-
Butane, 1-(ethenyloxy)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

321YRT7173 [DBID]
UNII-321YRT7173 [DBID]
08970_FLUKA [DBID]
110299_ALDRICH [DBID]
20680_FLUKA [DBID]
AI3-24225 [DBID]
BRN 1560217 [DBID]
HSDB 6384 [DBID]
Jsp000852 [DBID]
NSC 8264 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-19-36/37/38 Alfa Aesar B23673
      3 Alfa Aesar B23673
      9-16-23-26-33-37-60 Alfa Aesar B23673
      9-16-26-33-37-43-60 Alfa Aesar B23673
      Danger Alfa Aesar B23673
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B23673
      H225-H315-H319-H335-EUH019 Alfa Aesar B23673
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B23673
  • Gas Chromatography
    • Retention Index (Kovats):

      684 (estimated with error: 68) NIST Spectra mainlib_230772, replib_1073
      695 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 111342; Active phase: SE-30; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
      671 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 111342; 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
      679 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 111342; 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
      858 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 111342; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      687 (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: 111342; 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
      695 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 111342; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) 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: 93.6±9.0 °C at 760 mmHg
Vapour Pressure: 55.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.6±0.0 kJ/mol
Flash Point: -9.4±0.0 °C
Index of Refraction: 1.401
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.21
ACD/KOC (pH 5.5): 244.18
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.21
ACD/KOC (pH 7.4): 244.18
Polar Surface Area: 9 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 129.0±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  95.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  55.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -92 deg C
    BP  (exp database):  94 deg C
    VP  (exp database):  4.91E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2813
       log Kow used: 1.89 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3000 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5606.7 mg/L
    Wat Sol (Exper. database match) =  3000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-002  atm-m3/mole
   Group Method:   1.12E-002  atm-m3/mole
   Exper Database: 2.16E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -1.054  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4609
   Biowin2 (Non-Linear Model)     :   0.5002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2675  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9626  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5829
   Biowin6 (MITI Non-Linear Model):   0.7151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0389
 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):  6.55E+003 Pa (49.1 mm Hg)
  Log Koa (Koawin est  ): 2.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-010 
       Octanol/air (Koa) model:  2.16E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-008 
       Mackay model           :  3.67E-008 
       Octanol/air (Koa) model:  1.73E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5348 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.758 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 2.66E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.95
      Log Koc:  1.175 

 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 = 0.759 (BCF = 5.743)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.00216 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.293  hours
    Half-Life from Model Lake :      98.02  hours   (4.084 days)

 Removal In Wastewater Treatment:
    Total removal:              47.40  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.30  percent
    Total to Air:               46.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.09            4.69         1000       
   Water     57.9            208          1000       
   Soil      36.9            416          1000       
   Sediment  0.167           1.87e+003    0          
     Persistence Time: 89.7 hr




                    

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