ChemSpider 2D Image | (3Z,5Z,7Z)-6-Methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3,5,7-octatrien-2-one | C18H26O

(3Z,5Z,7Z)-6-Methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3,5,7-octatrien-2-one

  • Molecular FormulaC18H26O
  • Average mass258.398 Da
  • Monoisotopic mass258.198364 Da
  • ChemSpider ID4948060

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z,5Z,7Z)-6-Methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3,5,7-octatrien-2-on [German] [ACD/IUPAC Name]
(3Z,5Z,7Z)-6-Methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3,5,7-octatrien-2-one [ACD/IUPAC Name]
(3Z,5Z,7Z)-6-Méthyl-8-(2,6,6-triméthyl-1-cyclohexén-1-yl)-3,5,7-octatrién-2-one [French] [ACD/IUPAC Name]
3,5,7-Octatrien-2-one, 6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3Z,5Z,7Z)- [ACD/Index Name]
3,5,7-Octatrien-2-one, 6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (Z,Z,Z)-
85354-07-0 [RN]
(3Z,5Z,7Z)-6-METHYL-8-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)OCTA-3,5,7-TRIEN-2-ONE
3,5,7-OCTATRIEN-2-ONE, 6-METHYL-8-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-,(E,Z,Z)-
β-Apo-13-carotenone

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

Density: 0.9±0.1 g/cm3
Boiling Point: 382.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 174.2±12.5 °C
Index of Refraction: 1.533
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5365.64
ACD/KOC (pH 5.5): 16265.06
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5365.64
ACD/KOC (pH 7.4): 16265.06
Polar Surface Area: 17 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 273.2±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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
    Subcooled liquid VP: 0.000466 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):  0.05911
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47735 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.155E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  -1.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4474
   Biowin2 (Non-Linear Model)     :   0.0554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2209
   Biowin6 (MITI Non-Linear Model):   0.0599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0156
 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):  0.0621 Pa (0.000466 mm Hg)
  Log Koa (Koawin est  ): 8.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-005 
       Octanol/air (Koa) model:  4.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00174 
       Mackay model           :  0.00385 
       Octanol/air (Koa) model:  0.00356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 371.0335 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.756 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    77.395500 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     21.322 Min
   Fraction sorbed to airborne particulates (phi): 0.00279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5779
      Log Koc:  3.762 

 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 = 4.309 (BCF = 2.037e+004)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.000435 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.804  hours
    Half-Life from Model Lake :      176.3  hours   (7.345 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00472         0.235        1000       
   Water     2.57            900          1000       
   Soil      32.9            1.8e+003     1000       
   Sediment  64.6            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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