ChemSpider 2D Image | 1-Adamantanecarbaldehyde | C11H16O

1-Adamantanecarbaldehyde

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID9216218

More details:

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

1-Adamantancarbaldehyd [German] [ACD/IUPAC Name]
1-Adamantanecarbaldehyde [ACD/IUPAC Name]
1-Adamantanecarbaldéhyde [French] [ACD/IUPAC Name]
1-Adamantanecarboxaldehyde
2094-74-8 [RN]
Adamantane-1-carbaldehyde
Tricyclo[3.3.1.13,7]decane-1-carbaldehyde
Tricyclo[3.3.1.13,7]decane-1-carboxaldehyde [ACD/Index Name] [ACD/IUPAC Name]
(1s,3s)-adamantane-1-carbaldehyde
1-Adamantylaldehyde
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 239.2±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.6±3.0 kJ/mol
    Flash Point: 82.1±11.2 °C
    Index of Refraction: 1.609
    Molar Refractivity: 48.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 83.22
    ACD/KOC (pH 5.5): 824.34
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.22
    ACD/KOC (pH 7.4): 824.34
    Polar Surface Area: 17 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 140.8±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0553  (Modified Grain method)
    Subcooled liquid VP: 0.0706 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):  217.9
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  264.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.485E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -2.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7701
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8582
   Biowin6 (MITI Non-Linear Model):   0.8762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0227
 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):  9.41 Pa (0.0706 mm Hg)
  Log Koa (Koawin est  ): 5.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-007 
       Octanol/air (Koa) model:  6.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-005 
       Mackay model           :  2.55E-005 
       Octanol/air (Koa) model:  5.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2705 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  320
      Log Koc:  2.505 

 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 = 1.534 (BCF = 34.18)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.38  hours
    Half-Life from Model Lake :      231.6  hours   (9.65 days)

 Removal In Wastewater Treatment:
    Total removal:               8.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.70  percent
    Total to Air:                3.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.358           5.21         1000       
   Water     17.2            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.314           8.1e+003     0          
     Persistence Time: 883 hr

    Click to predict properties on the Chemicalize site


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