ChemSpider 2D Image | 2-((9-Iodonon-2-yn-1-yl)oxy)tetrahydro-2H-pyran | C14H23IO2

2-((9-Iodonon-2-yn-1-yl)oxy)tetrahydro-2H-pyran

  • Molecular FormulaC14H23IO2
  • Average mass350.236 Da
  • Monoisotopic mass350.074280 Da
  • ChemSpider ID9156204

More details:

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

106853-43-4 [RN]
2-((9-Iodonon-2-yn-1-yl)oxy)tetrahydro-2H-pyran
2-[(9-Iod-2-nonin-1-yl)oxy]tetrahydro-2H-pyran [German] [ACD/IUPAC Name]
2-[(9-Iodo-2-nonyn-1-yl)oxy]tetrahydro-2H-pyran [ACD/IUPAC Name]
2-[(9-Iodo-2-nonyn-1-yl)oxy]tétrahydro-2H-pyrane [French] [ACD/IUPAC Name]
2H-Pyran, tetrahydro-2-[(9-iodo-2-nonyn-1-yl)oxy]- [ACD/Index Name]
2-((9-iodonon-2-yn-1-yl)oxy)tetrahydro-2h-pyran(wxc04637)
2-(9-iodonon-2-ynoxy)oxane
2-[(9-iodonon-2-yn-1-yl)oxy]oxane
C14H23IO2
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 397.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 194.1±27.9 °C
    Index of Refraction: 1.528
    Molar Refractivity: 79.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 546.67
    ACD/KOC (pH 5.5): 3171.52
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 546.67
    ACD/KOC (pH 7.4): 3171.52
    Polar Surface Area: 18 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 41.5±5.0 dyne/cm
    Molar Volume: 257.2±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000166 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):  0.2922
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.918E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -4.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1139
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1104
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0629
 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):  0.0221 Pa (0.000166 mm Hg)
  Log Koa (Koawin est  ): 9.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.00234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00487 
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8110 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.077 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): 0.0078 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  378.6
      Log Koc:  2.578 

 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 = 3.200 (BCF = 1583)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3716  hours   (154.8 days)
    Half-Life from Model Lake :  4.07E+004  hours   (1696 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.12            4.15         1000       
   Water     11              900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  28.6            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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