ChemSpider 2D Image | 1-(2,6,6-Trimethyltetrahydro-2H-pyran-2-yl)-1-pentyn-3-ol | C13H22O2

1-(2,6,6-Trimethyltetrahydro-2H-pyran-2-yl)-1-pentyn-3-ol

  • Molecular FormulaC13H22O2
  • Average mass210.313 Da
  • Monoisotopic mass210.161987 Da
  • ChemSpider ID2110447

More details:

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

1-(2,6,6-Trimethyltetrahydro-2H-pyran-2-yl)-1-pentin-3-ol [German] [ACD/IUPAC Name]
1-(2,6,6-Trimethyltetrahydro-2H-pyran-2-yl)-1-pentyn-3-ol [ACD/IUPAC Name]
1-(2,6,6-Triméthyltétrahydro-2H-pyran-2-yl)-1-pentyn-3-ol [French] [ACD/IUPAC Name]
1-(2,6,6-trimethyltetrahydro-2H-pyran-2-yl)pent-1-yn-3-ol
1-Pentyn-3-ol, 1-(tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)- [ACD/Index Name]
1-(2,6,6-trimethyloxan-2-yl)pent-1-yn-3-ol
1-(2,6,6-Trimethyl-tetrahydro-pyran-2-yl)-pent-1-yn-3-ol
127897-42-1 [RN]
5190-95-4 [RN]
MFCD00489870 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0016319.P001 [DBID]
CBMicro_016331 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 302.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±6.0 kJ/mol
    Flash Point: 116.0±20.2 °C
    Index of Refraction: 1.489
    Molar Refractivity: 61.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.57
    ACD/KOC (pH 5.5): 868.90
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.57
    ACD/KOC (pH 7.4): 868.90
    Polar Surface Area: 29 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 37.3±5.0 dyne/cm
    Molar Volume: 213.0±5.0 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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000235 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  434.1
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2422.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.500E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -6.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0909
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4439
   Biowin6 (MITI Non-Linear Model):   0.3243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7751
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0313 Pa (0.000235 mm Hg)
  Log Koa (Koawin est  ): 9.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  0.00185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00345 
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  0.129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6906 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.691 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): 0.00552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.05
      Log Koc:  1.492 

 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 = 1.518 (BCF = 32.98)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.452E+005  hours   (1.438E+004 days)
    Half-Life from Model Lake : 3.766E+006  hours   (1.569E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0177          5.38         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.243           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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