ChemSpider 2D Image | (2Z,4Z,6Z,8Z)-9-Cyclohexyl-2,4,6,8-nonatetraenal | C15H20O

(2Z,4Z,6Z,8Z)-9-Cyclohexyl-2,4,6,8-nonatetraenal

  • Molecular FormulaC15H20O
  • Average mass216.319 Da
  • Monoisotopic mass216.151413 Da
  • ChemSpider ID4947983
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z,4Z,6Z,8Z)-9-Cyclohexyl-2,4,6,8-nonatetraenal [ACD/IUPAC Name]
(2Z,4Z,6Z,8Z)-9-Cyclohexyl-2,4,6,8-nonatetraenal [German] [ACD/IUPAC Name]
(2Z,4Z,6Z,8Z)-9-Cyclohexyl-2,4,6,8-nonatétraénal [French] [ACD/IUPAC Name]
2,4,6,8-Nonatetraenal, 9-cyclohexyl-, (2Z,4Z,6Z,8Z)- [ACD/Index Name]
(2Z,4Z,6Z,8Z)-9-CYCLOHEXYLNONA-2,4,6,8-TETRAENAL
2,4,6,8-Nonatetraenal, 9-cyclohexyl-, (all-E)-
5,6-Dihydro-1,1,5,9,13-desmethylretinal
5,6-Dihydrodesmethylretinal
76080-85-8 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 361.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 192.5±11.5 °C
Index of Refraction: 1.566
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1001.13
ACD/KOC (pH 5.5): 4890.48
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1001.13
ACD/KOC (pH 7.4): 4890.48
Polar Surface Area: 17 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 219.5±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000543  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.377
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -2.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9292
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7434  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6406
   Biowin6 (MITI Non-Linear Model):   0.5758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1902
 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):  0.0724 Pa (0.000543 mm Hg)
  Log Koa (Koawin est  ): 7.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-005 
       Octanol/air (Koa) model:  4.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00149 
       Mackay model           :  0.0033 
       Octanol/air (Koa) model:  0.000347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.6163 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.394600 E-17 cm3/molecule-sec
      Half-Life =     0.212 Days (at 7E11 mol/cm3)
      Half-Life =      5.098 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0024 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4375
      Log Koc:  3.641 

 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 = 3.283 (BCF = 1918)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000205 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.702  hours
    Half-Life from Model Lake :      185.5  hours   (7.73 days)

 Removal In Wastewater Treatment:
    Total removal:              82.83  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.94  percent
    Total to Air:                1.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0513          1.07         1000       
   Water     8.02            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  26.4            8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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