ChemSpider 2D Image | 2,4-Dimethyl-3-cyclohexene carboxaldehyde | C9H14O

2,4-Dimethyl-3-cyclohexene carboxaldehyde

  • Molecular FormulaC9H14O
  • Average mass138.207 Da
  • Monoisotopic mass138.104462 Da
  • ChemSpider ID84299

More details:






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

2,4-Dimethyl-3-cyclohexene carboxaldehyde
Hivertal
2,4-Dimethyl-3-cyclohexen-1-carbaldehyd [German] [ACD/IUPAC Name]
2,4-Dimethyl-3-cyclohexene-1-carbaldehyde [ACD/IUPAC Name]
2,4-Diméthyl-3-cyclohexène-1-carbaldéhyde [French] [ACD/IUPAC Name]
2,4-DIMETHYL-3-CYCLOHEXENECARBOXALDEHYDE
2,4-Dimethyl-cyclohex-3-enecarbaldehyde
268-264-1 [EINECS]
3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl- [ACD/Index Name]
4-Formyl-1,3-dimethylcyclohex-1-ene
More...

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

452GFV2AFS [DBID]
UNII:452GFV2AFS [DBID]
A1994/0083786 [DBID]
BAS 01153239 [DBID]
W513806_ALDRICH [DBID]
W524409_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 189.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 61.0±16.8 °C
Index of Refraction: 1.512
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 109.17
ACD/KOC (pH 5.5): 1001.14
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 109.17
ACD/KOC (pH 7.4): 1001.14
Polar Surface Area: 17 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 144.3±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.352  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  311.5
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2544.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -2.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9664
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9161  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8450  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7837
   Biowin6 (MITI Non-Linear Model):   0.8265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5649
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  42.9 Pa (0.322 mm Hg)
  Log Koa (Koawin est  ): 4.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-008 
       Octanol/air (Koa) model:  1.88E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-006 
       Mackay model           :  5.59E-006 
       Octanol/air (Koa) model:  1.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.3597 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.49
      Log Koc:  1.942 

 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 = 1.497 (BCF = 31.42)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000226 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.245  hours
    Half-Life from Model Lake :      144.9  hours   (6.037 days)

 Removal In Wastewater Treatment:
    Total removal:              13.78  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.22  percent
    Total to Air:                9.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0873          0.489        1000       
   Water     21.9            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.278           3.24e+003    0          
     Persistence Time: 379 hr




                    

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