ChemSpider 2D Image | 14'-apo-beta-carotenal | C22H30O

14'-apo-β-carotenal

  • Molecular FormulaC22H30O
  • Average mass310.473 Da
  • Monoisotopic mass310.229675 Da
  • ChemSpider ID4444473

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,6E,8E,10E)-5,9-Dimethyl-11-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10-undecapentaenal [German] [ACD/IUPAC Name]
(2E,4E,6E,8E,10E)-5,9-Dimethyl-11-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10-undecapentaenal [ACD/IUPAC Name]
(2E,4E,6E,8E,10E)-5,9-Diméthyl-11-(2,6,6-triméthyl-1-cyclohexén-1-yl)-2,4,6,8,10-undécapentaénal [French] [ACD/IUPAC Name]
14'-apo-β-carotenal
2,4,6,8,10-Undecapentaenal, 5,9-dimethyl-11-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E)- [ACD/Index Name]
6985-27-9 [RN]
14'-apo-&β;-carotenal
14'-apo-β,ψ-carotenal
14'-apo-β-caroten-14'-al
2056663 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C06734 [DBID]
CHEBI:17457 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 457.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 224.5±12.4 °C
Index of Refraction: 1.547
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 32878.57
ACD/KOC (pH 5.5): 59537.46
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 32878.57
ACD/KOC (pH 7.4): 59537.46
Polar Surface Area: 17 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 326.5±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) =  8.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-006  (Modified Grain method)
    Subcooled liquid VP: 9.75E-006 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):  0.000762
       log Kow used: 8.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.862E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.37  (KowWin est)
  Log Kaw used:  -1.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7004
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3232  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3782
   Biowin6 (MITI Non-Linear Model):   0.0945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7217
 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):  0.0013 Pa (9.75E-006 mm Hg)
  Log Koa (Koawin est  ): 9.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  0.000944 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0769 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.0702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 434.7805 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.713 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    69.287399 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     23.817 Min
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.819E+004
      Log Koc:  4.893 

 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 = 2.937 (BCF = 864.3)
       log Kow used: 8.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00149 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.49  hours
    Half-Life from Model Lake :      174.9  hours   (7.288 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00369         0.237        1000       
   Water     1.91            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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