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Search term: BOFLDKIFLIFLJA (Found by InChIKey (skeleton match))

ChemSpider 2D Image | EN0960000 | C5H6

EN0960000

  • Molecular FormulaC5H6
  • Average mass66.101 Da
  • Monoisotopic mass66.046951 Da
  • ChemSpider ID56118

More details:






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

1-Buten-3-yne, 2-methyl- [ACD/Index Name]
201-144-9 [EINECS]
2-Methyl-1-buten-3-in [German] [ACD/IUPAC Name]
2-Methyl-1-buten-3-yne [ACD/IUPAC Name]
2-Méthyl-1-butén-3-yne [French] [ACD/IUPAC Name]
2-Methylbut-1-en-3-yne
78-80-8 [RN]
EN0960000
Isopropenylacetylene
MFCD00008599 [MDL number]
More...

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

AI3-25132 [DBID]
BRN 0969175 [DBID]
M32801_ALDRICH [DBID]
NSC 9296 [DBID]
NSC9296 [DBID]
ZERO/001869 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      12-20/22-36/37/38-65 Alfa Aesar L06111
      3 Alfa Aesar L06111
      3-9-16-26-33-36/37-62 Alfa Aesar L06111
      Danger Alfa Aesar L06111
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L06111
      Flammable/keep cold/Irritant SynQuest 1500-1-08, 75225
      H224-H304-H302-H332-H315-H319-H335 Alfa Aesar L06111
      HIGHLY FLAMMABLE / HARMFUL / IRRITANT Alfa Aesar L06111
      P210-P280h-P305+P351+P338-P301+P330+P331-P315-P403+P235 Alfa Aesar L06111
      R18,R36/37/38 SynQuest 1500-1-08, 75225
      S13,S23,S24/25,S26,S28,S33,S36/37/39,S45 SynQuest 1500-1-08, 75225
  • Gas Chromatography
    • Retention Index (Kovats):

      483 (estimated with error: 39) NIST Spectra mainlib_19023, replib_192, replib_283667
      456 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 78808; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 78808; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      457 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 78808; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 78808; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 31.7±9.0 °C at 760 mmHg
Vapour Pressure: 598.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.6±0.8 kJ/mol
Flash Point: -6.7±0.0 °C
Index of Refraction: 1.418
Molar Refractivity: 22.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.72
ACD/KOC (pH 5.5): 250.07
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.72
ACD/KOC (pH 7.4): 250.07
Polar Surface Area: 0 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 89.7±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  46.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -91.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  592  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -113 deg C
    BP  (exp database):  32 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  864.7
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2181.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.954E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  0.093  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7161
   Biowin2 (Non-Linear Model)     :   0.8880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0531  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7524  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5283
   Biowin6 (MITI Non-Linear Model):   0.6668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6095
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3796
     BioHC Half-Life (days)     :   2.3966

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.89E+004 Pa (592 mm Hg)
  Log Koa (Koawin est  ): 1.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8E-011 
       Octanol/air (Koa) model:  1.77E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-009 
       Mackay model           :  3.04E-009 
       Octanol/air (Koa) model:  1.41E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.9060 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.761 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec
      Half-Life =     1.005 Days (at 7E11 mol/cm3)
      Half-Life =     24.116 Hrs
   Fraction sorbed to airborne particulates (phi): 2.21E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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 = 0.798 (BCF = 6.277)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.0303 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8453  hours   (50.72 min)
    Half-Life from Model Lake :      77.39  hours   (3.225 days)

 Removal In Wastewater Treatment:
    Total removal:              92.18  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.59  percent
    Total to Air:               91.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5               3.07         1000       
   Water     89.2            360          1000       
   Soil      5.48            720          1000       
   Sediment  0.299           3.24e+003    0          
     Persistence Time: 69.3 hr




                    

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