ChemSpider 2D Image | methylpentynol | C6H10O

methylpentynol

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID21106516

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

1-Pentyn-3-ol, 3-methyl- [ACD/Index Name]
201-055-5 [EINECS]
3-Methyl-1-pentin-3-ol [German] [ACD/IUPAC Name]
3-Methyl-1-pentyn-3-ol [ACD/IUPAC Name]
3-Méthyl-1-pentyn-3-ol [French] [ACD/IUPAC Name]
3-Methylpent-1-yn-3-ol
77-75-8 [RN]
Atemorin [Trade name]
Dormison [Trade name]
Meparfynol
More...

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

137561_ALDRICH [DBID]
68570_FLUKA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      707 (estimated with error: 41) NIST Spectra mainlib_114748, replib_19715, replib_19714, replib_233628
      690 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 120 C; CAS no: 77758; Active phase: OV-1; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: Valko, K.; Papp, O.; Darvas, F., Selection of Gas Chromatographic Stationary Phase Pairs for Characterization of the 1-Octanol-Water Partition Coefficient, J. Chromatogr., 301, 1984, 355-364.) NIST Spectra nist ri
      660 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 77758; 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
      663 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 77758; 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):

      695 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 77758; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      715 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 77758; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      1275 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 77758; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 120.5±8.0 °C at 760 mmHg
Vapour Pressure: 7.3±0.5 mmHg at 25°C
Enthalpy of Vaporization: 41.8±6.0 kJ/mol
Flash Point: 26.7±0.0 °C
Index of Refraction: 1.448
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.56
ACD/KOC (pH 5.5): 68.19
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.56
ACD/KOC (pH 7.4): 68.19
Polar Surface Area: 20 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 108.9±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59  (Modified Grain method)
    MP  (exp database):  30.5 deg C
    BP  (exp database):  120.5 deg C
    VP  (exp database):  5.25E+00 mm Hg at 20 deg C
    Subcooled liquid VP: 5.95 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.028e+004
       log Kow used: 0.94 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9.9e+004 mg/L (20 deg C)
        Exper. Ref:  HORT,EV (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33079 mg/L
    Wat Sol (Exper. database match) =  99000.00
       Exper. Ref:  HORT,EV (1978)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 6.85E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -3.553  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5169
   Biowin2 (Non-Linear Model)     :   0.4730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7702  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5380
   Biowin6 (MITI Non-Linear Model):   0.6364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3687
 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):  793 Pa (5.95 mm Hg)
  Log Koa (Koawin est  ): 4.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E-009 
       Octanol/air (Koa) model:  7.64E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-007 
       Mackay model           :  3.03E-007 
       Octanol/air (Koa) model:  6.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3733 E-12 cm3/molecule-sec
      Half-Life =     0.940 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.285 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.806
      Log Koc:  0.764 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      85.69  hours   (3.57 days)
    Half-Life from Model Lake :       1018  hours   (42.41 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.62            22.5         1000       
   Water     43.9            360          1000       
   Soil      53.3            720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 349 hr




                    

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