ChemSpider 2D Image | 6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexene-1-carbaldehyde | C14H22O

6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexene-1-carbaldehyde

  • Molecular FormulaC14H22O
  • Average mass206.324 Da
  • Monoisotopic mass206.167068 Da
  • ChemSpider ID97443

More details:

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

261-900-9 [EINECS]
3-Cyclohexene-1-carboxaldehyde, 6-methyl-4-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
59742-20-0 [RN]
6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-carbaldehyd [German] [ACD/IUPAC Name]
6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexene-1-carbaldehyde [ACD/IUPAC Name]
6-Méthyl-4-(4-méthyl-3-pentén-1-yl)-3-cyclohexène-1-carbaldéhyde [French] [ACD/IUPAC Name]
6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexene-1-carboxaldehyde
6-Methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde
6-methyl-4-(4-methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-enecarbaldehyde
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 284.8±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.4±3.0 kJ/mol
    Flash Point: 100.5±19.6 °C
    Index of Refraction: 1.511
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1251.14
    ACD/KOC (pH 5.5): 5736.53
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1251.14
    ACD/KOC (pH 7.4): 5736.53
    Polar Surface Area: 17 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 33.8±3.0 dyne/cm
    Molar Volume: 221.3±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00346  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.622
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-004  atm-m3/mole
   Group Method:   6.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.791E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -1.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9339
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7655  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6865
   Biowin6 (MITI Non-Linear Model):   0.6227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4637
 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):  0.461 Pa (0.00346 mm Hg)
  Log Koa (Koawin est  ): 6.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E-006 
       Octanol/air (Koa) model:  8.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000235 
       Mackay model           :  0.00052 
       Octanol/air (Koa) model:  7.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.5957 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1640
      Log Koc:  3.215 

 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 = 3.266 (BCF = 1844)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.16  hours
    Half-Life from Model Lake :      285.9  hours   (11.91 days)

 Removal In Wastewater Treatment:
    Total removal:              82.07  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.95  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0236          0.253        1000       
   Water     15.5            360          1000       
   Soil      60.2            720          1000       
   Sediment  24.3            3.24e+003    0          
     Persistence Time: 575 hr

    Click to predict properties on the Chemicalize site


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