ChemSpider 2D Image | 2,2,4-TRIMETHYL-3-CYCLOHEXENECARBOXALDEHYDE | C10H16O

2,2,4-TRIMETHYL-3-CYCLOHEXENECARBOXALDEHYDE

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID92747

More details:

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

1,3,3-Trimethylcyclohex-1-ene-4-carboxaldehyde
1726-47-2 [RN]
2,2,4-Trimethyl-3-cyclohexen-1-carbaldehyd [German] [ACD/IUPAC Name]
2,2,4-Trimethyl-3-cyclohexene-1-carbaldehyde [ACD/IUPAC Name]
2,2,4-Triméthyl-3-cyclohexène-1-carbaldéhyde [French] [ACD/IUPAC Name]
2,2,4-TRIMETHYL-3-CYCLOHEXENECARBOXALDEHYDE
2,2,4-Trimethylcyclohex-3-ene-1-carbaldehyde
3-Cyclohexene-1-carboxaldehyde, 2,2,4-trimethyl- [ACD/Index Name]
1,3,3-Trimethylcyclohex-1-ene-4-carboxaldehyde, (+,-)-
127128-60-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

76F73P1ELR [DBID]
UNII:76F73P1ELR [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 197.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 64.5±16.8 °C
Index of Refraction: 1.501
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 160.48
ACD/KOC (pH 5.5): 1319.03
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 160.48
ACD/KOC (pH 7.4): 1319.03
Polar Surface Area: 17 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 162.7±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.221  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  111.2
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1195.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.981E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -1.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.221
      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)    :   0.7976
   Biowin6 (MITI Non-Linear Model):   0.8460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1116
 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):  27.1 Pa (0.203 mm Hg)
  Log Koa (Koawin est  ): 5.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  4.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-006 
       Mackay model           :  8.87E-006 
       Octanol/air (Koa) model:  3.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.9610 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 6.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130
      Log Koc:  2.114 

 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 = 1.846 (BCF = 70.22)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.0003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.667  hours
    Half-Life from Model Lake :      143.5  hours   (5.978 days)

 Removal In Wastewater Treatment:
    Total removal:              20.04  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.67  percent
    Total to Air:               11.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.123           1.39         1000       
   Water     12.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.6             8.1e+003     0          
     Persistence Time: 840 hr

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