ChemSpider 2D Image | 5-(Adamantan-1-ylmethoxy)pentanal | C16H26O2

5-(Adamantan-1-ylmethoxy)pentanal

  • Molecular FormulaC16H26O2
  • Average mass250.376 Da
  • Monoisotopic mass250.193283 Da
  • ChemSpider ID13645181

More details:

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

202577-32-0 [RN]
5-(Adamantan-1-ylmethoxy)pentanal [ACD/IUPAC Name]
5-(Adamantan-1-ylmethoxy)pentanal [German] [ACD/IUPAC Name]
5-(Adamantan-1-ylméthoxy)pentanal [French] [ACD/IUPAC Name]
5-(Tricyclo[3.3.1.13,7]dec-1-ylmethoxy)pentanal
Pentanal, 5-(tricyclo[3.3.1.13,7]dec-1-ylmethoxy)- [ACD/Index Name]
5-(1-adamantylmethoxy)pentanal
5-(Adamant-1-yl-methoxy)pentanal
5-(Adamant-1-yl-methoxy)-pentanal
5-(adamantan-1-yl-methoxy)-1-pentanal
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 349.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 140.1±16.7 °C
    Index of Refraction: 1.507
    Molar Refractivity: 71.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 526.51
    ACD/KOC (pH 5.5): 3087.33
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 526.51
    ACD/KOC (pH 7.4): 3087.33
    Polar Surface Area: 26 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 241.5±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000103  (Modified Grain method)
    Subcooled liquid VP: 0.00049 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):  7.422
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-006  atm-m3/mole
   Group Method:   2.56E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.572E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -3.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3817
   Biowin2 (Non-Linear Model)     :   0.8147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8505
   Biowin6 (MITI Non-Linear Model):   0.8192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1046
 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):  0.0653 Pa (0.00049 mm Hg)
  Log Koa (Koawin est  ): 8.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E-005 
       Octanol/air (Koa) model:  2.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00366 
       Octanol/air (Koa) model:  0.00222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4470 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  685.3
      Log Koc:  2.836 

 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 = 2.457 (BCF = 286.4)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.619E+004  hours   (1508 days)
    Half-Life from Model Lake : 3.949E+005  hours   (1.646E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.086           4.05         1000       
   Water     13.9            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  4.15            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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