ChemSpider 2D Image | (2E)-{(4E)-4-[(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-ylidene]-2-cyclohexen-1-ylidene}acetaldehyde | C21H28O

(2E)-{(4E)-4-[(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-ylidene]-2-cyclohexen-1-ylidene}acetaldehyde

  • Molecular FormulaC21H28O
  • Average mass296.446 Da
  • Monoisotopic mass296.214020 Da
  • ChemSpider ID4943026

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-{(4E)-4-[(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-yliden]-2-cyclohexen-1-yliden}acetaldehyd [German] [ACD/IUPAC Name]
(2E)-{(4E)-4-[(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-ylidene]-2-cyclohexen-1-ylidene}acetaldehyde [ACD/IUPAC Name]
(2E)-{(4E)-4-[(3E)-4-(2,6,6-Triméthyl-1-cyclohexén-1-yl)-3-butén-2-ylidène]-2-cyclohexén-1-ylidène}acétaldéhyde [French] [ACD/IUPAC Name]
(2e)-{(4e)-4-[(3e)-4-(2,6,6-Trimethylcyclohex-1-En-1-Yl)but-3-En-2-Ylidene]cyclohex-2-En-1-Ylidene}acetaldehyde
Acetaldehyde, 2-[(4E)-4-[(2E)-1-methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-propen-1-ylidene]-2-cyclohexen-1-ylidene]-, (2E)- [ACD/Index Name]
(4-(1-Methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-propenylidene)-2-cyclohexen-1-ylidene)acetaldehyde
10,20-Methanoretinal
128434-80-0 [RN]
Acetaldehyde, (4-(1-methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-propenylidene)-2-cyclohexen-1-ylidene)-
ACETALDEHYDE,(4-(1-METHYL-3-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2-ALLYLIDENE)-2-CYCLOHEXEN-1-YLIDENE)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 446.0±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 226.6±12.4 °C
Index of Refraction: 1.601
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20264.19
ACD/KOC (pH 5.5): 42105.94
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20264.19
ACD/KOC (pH 7.4): 42105.94
Polar Surface Area: 17 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 284.6±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) =  8.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-006  (Modified Grain method)
    Subcooled liquid VP: 1.66E-005 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):  0.001769
       log Kow used: 8.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.219E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.04  (KowWin est)
  Log Kaw used:  -1.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7071
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3542  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4404
   Biowin6 (MITI Non-Linear Model):   0.1843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6616
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 9.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.000809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.0608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 360.0171 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.391 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.714897 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.875 Min
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.632E+004
      Log Koc:  4.666 

 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 = 3.392 (BCF = 2466)
       log Kow used: 8.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.000813 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.997  hours
    Half-Life from Model Lake :      177.1  hours   (7.378 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00492         0.315        1000       
   Water     1.92            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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