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Search term: 16736350 (Found by CSID)
ChemSpider 2D Image | 6'-Apo-y-caroten-6'-al | C32H42O

6'-Apo-y-caroten-6'-al

  • Molecular FormulaC32H42O
  • Average mass442.675 Da
  • Monoisotopic mass442.323578 Da
  • ChemSpider ID16736350

  • 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,16E,18E,20E)-4,8,13,17,21,25-Hexamethyl-2,4,6,8,10,12,14,16,18,20,24-hexacosaundecaenal [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-Hexamethyl-2,4,6,8,10,12,14,16,18,20,24-hexacosaundecaenal [German] [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-Hexaméthyl-2,4,6,8,10,12,14,16,18,20,24-hexacosaundécaénal [French] [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenal
2,4,6,8,10,12,14,16,18,20,24-Hexacosaundecaenal, 4,8,13,17,21,25-hexamethyl-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)- [ACD/Index Name]
6'-Apo-y-caroten-6'-al
(all-E)-6'-Apo-y-caroten-6'-al
22255-36-3 [RN]
6'-Apo-ψ,ψ-carotenal
apo-6'-lycopenal

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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 607.4±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 285.2±15.1 °C
Index of Refraction: 1.535
Molar Refractivity: 150.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 10.21
ACD/LogD (pH 5.5): 8.83
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1522621.38
ACD/LogD (pH 7.4): 8.83
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1522621.38
Polar Surface Area: 17 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 482.6±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) =  12.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-009  (Modified Grain method)
    Subcooled liquid VP: 6.99E-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):  3.242e-008
       log Kow used: 12.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5438e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-002  atm-m3/mole
   Group Method:   1.44E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.54  (KowWin est)
  Log Kaw used:  -0.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8214
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2432  (months      )
   Biowin4 (Primary Survey Model) :   3.4057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0073
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7227
 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):  9.32E-007 Pa (6.99E-009 mm Hg)
  Log Koa (Koawin est  ): 12.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 622.1626 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 624.3589 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   12.378 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   12.334 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.903999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    88.917999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    18.562 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    18.559 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.197E+007
      Log Koc:  7.792 

 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: 12.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.555E+004  hours   (3565 days)
    Half-Life from Model Lake : 9.334E+005  hours   (3.889E+004 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       0.0018          0.177        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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