ChemSpider 2D Image | 10'-apo-beta-carotenal | C27H36O

10'-apo-β-carotenal

  • Molecular FormulaC27H36O
  • Average mass376.574 Da
  • Monoisotopic mass376.276611 Da
  • ChemSpider ID4952807

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,6E,8E,10E,12E,14E)-4,9,13-Trimethyl-15-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14-pentadecaheptaenal [German] [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E)-4,9,13-Trimethyl-15-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14-pentadecaheptaenal [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E)-4,9,13-Triméthyl-15-(2,6,6-triméthyl-1-cyclohexén-1-yl)-2,4,6,8,10,12,14-pentadécaheptaénal [French] [ACD/IUPAC Name]
10'-apo-β-carotenal
2,4,6,8,10,12,14-Pentadecaheptaenal, 4,9,13-trimethyl-15-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E)- [ACD/Index Name]
640-49-3 [RN]
<i>all-trans&lt;/i>-10'-apo-&amp;β
<i>all-trans&lt;/i>-10'-apo-&amp;β;-carotenal
(2E,4E,6E,8E,10E,12E,14E)-4,9,13-trimethyl-15-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenal
10/'-Apo-β-carotenal
More...

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

2004771 [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: 534.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 258.4±13.8 °C
Index of Refraction: 1.552
Molar Refractivity: 126.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.73
ACD/LogD (pH 5.5): 7.78
ACD/BCF (pH 5.5): 481747.38
ACD/KOC (pH 5.5): 406756.03
ACD/LogD (pH 7.4): 7.78
ACD/BCF (pH 7.4): 481747.38
ACD/KOC (pH 7.4): 406756.03
Polar Surface Area: 17 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 396.0±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) =  10.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-008  (Modified Grain method)
    Subcooled liquid VP: 2.91E-007 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):  5.091e-006
       log Kow used: 10.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.45  (KowWin est)
  Log Kaw used:  -0.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6690
   Biowin2 (Non-Linear Model)     :   0.9576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1772  (months      )
   Biowin4 (Primary Survey Model) :   3.3476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2005
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0218
 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):  3.88E-005 Pa (2.91E-007 mm Hg)
  Log Koa (Koawin est  ): 11.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  0.0456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.861 
       Octanol/air (Koa) model:  0.785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 572.1915 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.459 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    74.552399 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     22.135 Min
   Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.465E+006
      Log Koc:  6.166 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.00371 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.286  hours
    Half-Life from Model Lake :      187.7  hours   (7.819 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00206         0.202        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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