ChemSpider 2D Image | 2,6-dimethyl-6-(trideuteriomethyl)cyclohexene-1-carbaldehyde | C913CH13D3O

2,6-dimethyl-6-(trideuteriomethyl)cyclohexene-1-carbaldehyde

  • Molecular FormulaC913CH13D3O
  • Average mass156.245 Da
  • Monoisotopic mass156.142303 Da
  • ChemSpider ID8278914

  • Non-standard isotope - Non-standard isotope

More details:

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

2,6-Dimethyl-6-(13C,2H3)methyl-1-cyclohexen-1-carbaldehyd [German] [ACD/IUPAC Name]
2,6-Diméthyl-6-(13C,2H3)méthyl-1-cyclohexène-1-carbaldéhyde [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.508
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 160.7±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.181  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  86.14
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1884.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.209E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -2.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7758
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7987
   Biowin6 (MITI Non-Linear Model):   0.8851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0257
 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):  22.3 Pa (0.167 mm Hg)
  Log Koa (Koawin est  ): 5.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-007 
       Octanol/air (Koa) model:  8.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-006 
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7235 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.186 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.184000 E-17 cm3/molecule-sec
      Half-Life =     0.525 Days (at 7E11 mol/cm3)
      Half-Life =     12.593 Hrs
   Fraction sorbed to airborne particulates (phi): 7.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.43
      Log Koc:  1.816 

 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 = 1.946 (BCF = 88.38)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000189 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.081  hours
    Half-Life from Model Lake :      158.9  hours   (6.62 days)

 Removal In Wastewater Treatment:
    Total removal:              18.78  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.10  percent
    Total to Air:                7.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.237           3.24         1000       
   Water     13              900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.819           8.1e+003     0          
     Persistence Time: 915 hr

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