ChemSpider 2D Image | 12'-Apozeaxanthin | C25H34O2

12'-Apozeaxanthin

  • Molecular FormulaC25H34O2
  • Average mass366.536 Da
  • Monoisotopic mass366.255890 Da
  • ChemSpider ID9275794

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,7,11-trimethyl-2,4,6,8,10,12-tridecahexaenal [German] [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,7,11-trimethyl-2,4,6,8,10,12-tridecahexaenal [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-Hydroxy-2,6,6-triméthyl-1-cyclohexén-1-yl]-2,7,11-triméthyl-2,4,6,8,10,12-tridécahexaénal [French] [ACD/IUPAC Name]
(3R)-3-hydroxy-12'-apo-β-carotenal
12'-Apozeaxanthin
2,4,6,8,10,12-Tridecahexaenal, 13-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,7,11-trimethyl-, (2E,4E,6E,8E,10E,12E)- [ACD/Index Name]
(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
(3R)-8'-apo-β-caroten-12'-al-3-ol
62742-02-3 [RN]
Apo-12'-zeaxanthinal

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

4787373 [DBID]
  • Miscellaneous

    • Chemical Class:

      An apo carotenoid C<smallsub>25</smallsub> terpenoid compound consisting of 12'-apo-<greek>beta</greek>-carotene having an aldehyde group in the 12'-position and an (<stereo>R</stereo>)-hydroxy substi tuent at the 3-position. ChEBI CHEBI:53161
      An apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having an aldehyde group in the 12'-position and an (R)-hydroxy substi; tuent at the 3-position. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53161
      An apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having an aldehyde group in the 12'-position and an (R)-hydroxy substituent at the 3-position. ChEBI CHEBI:53161

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

Density: 1.0±0.1 g/cm3
Boiling Point: 539.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.0±6.0 kJ/mol
Flash Point: 227.5±18.0 °C
Index of Refraction: 1.562
Molar Refractivity: 118.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19505.23
ACD/KOC (pH 5.5): 40970.98
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19505.23
ACD/KOC (pH 7.4): 40970.98
Polar Surface Area: 37 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 366.4±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) =  8.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-011  (Modified Grain method)
    Subcooled liquid VP: 1.67E-009 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):  0.001766
       log Kow used: 8.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.412E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.14  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8325
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3719
   Biowin6 (MITI Non-Linear Model):   0.0394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5825
 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):  2.23E-007 Pa (1.67E-009 mm Hg)
  Log Koa (Koawin est  ): 13.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.5 
       Octanol/air (Koa) model:  7.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 551.3951 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.967 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.934498 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     36.725 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.279E+004
      Log Koc:  4.631 

 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 = 3.243 (BCF = 1751)
       log Kow used: 8.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+004  hours   (432.5 days)
    Half-Life from Model Lake : 1.134E+005  hours   (4725 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00404         0.264        1000       
   Water     1.92            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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