ChemSpider 2D Image | 2,2-Dimethyl-tetrahydro-pyran-4-carbaldehyde | C8H14O2

2,2-Dimethyl-tetrahydro-pyran-4-carbaldehyde

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID10427598

More details:

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

2,2-Dimethyltetrahydro-2H-pyran-4-carbaldehyd [German] [ACD/IUPAC Name]
2,2-Dimethyltetrahydro-2H-pyran-4-carbaldehyde [ACD/IUPAC Name]
2,2-Dimethyl-tetrahydro-2H-pyran-4-carbaldehyde
2,2-Diméthyltétrahydro-2H-pyrane-4-carbaldéhyde [French] [ACD/IUPAC Name]
2,2-Dimethyl-tetrahydro-pyran-4-carbaldehyde
2H-Pyran-4-carboxaldehyde, tetrahydro-2,2-dimethyl- [ACD/Index Name]
34941-21-4 [RN]
MFCD01822189 [MDL number]
[34941-21-4] [RN]
2, 2-Dimethyltetrahydro-2H-pyran-4-carbaldehyde
More...

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

CCRIS 4693 [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: 192.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.8±3.0 kJ/mol
    Flash Point: 65.2±18.9 °C
    Index of Refraction: 1.482
    Molar Refractivity: 40.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.53
    ACD/KOC (pH 5.5): 102.67
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.53
    ACD/KOC (pH 7.4): 102.67
    Polar Surface Area: 26 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 33.5±3.0 dyne/cm
    Molar Volume: 142.5±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.476  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7341
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1017e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-007  atm-m3/mole
   Group Method:   9.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -5.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4332
   Biowin2 (Non-Linear Model)     :   0.9533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8420
   Biowin6 (MITI Non-Linear Model):   0.8884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1126
 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):  57.9 Pa (0.434 mm Hg)
  Log Koa (Koawin est  ): 6.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-008 
       Octanol/air (Koa) model:  5.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.87E-006 
       Mackay model           :  4.15E-006 
       Octanol/air (Koa) model:  4.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4192 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.01E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.245 (BCF = 1.757)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3837  hours   (159.9 days)
    Half-Life from Model Lake : 4.196E+004  hours   (1748 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.312           4.55         1000       
   Water     45.3            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 659 hr

    Click to predict properties on the Chemicalize site


    Advertisement