ChemSpider 2D Image | 1-{[(5,5-Diethoxypentyl)oxy]methyl}adamantane | C20H36O3

1-{[(5,5-Diethoxypentyl)oxy]methyl}adamantane

  • Molecular FormulaC20H36O3
  • Average mass324.498 Da
  • Monoisotopic mass324.266449 Da
  • ChemSpider ID13645179

More details:

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

1-{[(5,5-Diethoxypentyl)oxy]methyl}adamantan [German] [ACD/IUPAC Name]
1-{[(5,5-Diethoxypentyl)oxy]methyl}adamantane [ACD/IUPAC Name]
1-{[(5,5-Diéthoxypentyl)oxy]méthyl}adamantane [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane, 1-[[(5,5-diethoxypentyl)oxy]methyl]- [ACD/Index Name]
1-(5,5-diethoxypentoxymethyl)adamantane
1-(5,5-Diethoxypentyloxymethyl)adamantane
1-(5,5-DIETHOXYPENTYLOXYMETHYL)-ADAMANTANE
1-{[(5,5-Diethoxypentyl)oxy]methyl}tricyclo[3.3.1.13,7]decane
199854-00-7 [RN]
202577-30-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 401.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 158.5±21.5 °C
    Index of Refraction: 1.491
    Molar Refractivity: 93.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2407.64
    ACD/KOC (pH 5.5): 9165.15
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2407.64
    ACD/KOC (pH 7.4): 9165.15
    Polar Surface Area: 28 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 323.3±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000154 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):  0.1874
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-006  atm-m3/mole
   Group Method:   4.25E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.078E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -3.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6330
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2439  (months      )
   Biowin4 (Primary Survey Model) :   3.1969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2705
   Biowin6 (MITI Non-Linear Model):   0.0579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0147
 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):  0.0205 Pa (0.000154 mm Hg)
  Log Koa (Koawin est  ): 9.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  0.000376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00525 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.0292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2514 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0084 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  631.4
      Log Koc:  2.800 

 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 = 3.512 (BCF = 3254)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      225.3  hours   (9.387 days)
    Half-Life from Model Lake :       2609  hours   (108.7 days)

 Removal In Wastewater Treatment:
    Total removal:              87.90  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.13  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.068           4.19         1000       
   Water     5.59            1.44e+003    1000       
   Soil      49.1            2.88e+003    1000       
   Sediment  45.2            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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