ChemSpider 2D Image | 2,2-dideuterio-2-(2,6,6-trimethyl-1-cyclohexenyl)acetaldehyde | C11H16D2O

2,2-dideuterio-2-(2,6,6-trimethyl-1-cyclohexenyl)acetaldehyde

  • Molecular FormulaC11H16D2O
  • Average mass168.272 Da
  • Monoisotopic mass168.148315 Da
  • ChemSpider ID8948751

  • Non-standard isotope - Non-standard isotope

More details:

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

(2,6,6-Trimethyl-1-cyclohexen-1-yl)(2,2-2H2)acetaldehyd [German] [ACD/IUPAC Name]
(2,6,6-Triméthyl-1-cyclohexén-1-yl)(2,2-2H2)acétaldéhyde [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 243.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 88.3±0.0 °C
Index of Refraction: 1.450
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 302.70
ACD/KOC (pH 5.5): 2077.39
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 302.70
ACD/KOC (pH 7.4): 2077.39
Polar Surface Area: 17 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 189.0±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0574  (Modified Grain method)
    Subcooled liquid VP: 0.0648 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):  28.31
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  597.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.436E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -1.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7691
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6419  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8063
   Biowin6 (MITI Non-Linear Model):   0.8875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0517
 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):  8.64 Pa (0.0648 mm Hg)
  Log Koa (Koawin est  ): 5.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-007 
       Octanol/air (Koa) model:  1.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.78E-005 
       Octanol/air (Koa) model:  8.71E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.9059 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 2.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.7
      Log Koc:  2.082 

 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 = 2.324 (BCF = 211.1)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.000469 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.926  hours
    Half-Life from Model Lake :        140  hours   (5.835 days)

 Removal In Wastewater Treatment:
    Total removal:              37.89  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    24.89  percent
    Total to Air:               12.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0211          0.266        1000       
   Water     10.6            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  2.12            8.1e+003     0          
     Persistence Time: 928 hr

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