ChemSpider 2D Image | 4,4'-diapolycopenedial | C30H36O2

4,4'-diapolycopenedial

  • Molecular FormulaC30H36O2
  • Average mass428.606 Da
  • Monoisotopic mass428.271515 Da
  • ChemSpider ID9277175

  • 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,22E)-2,6,10,15,19,23-Hexamethyl-2,4,6,8,10,12,14,16,18,20,22-tetracosaundecaendial [German] [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-Hexamethyl-2,4,6,8,10,12,14,16,18,20,22-tetracosaundecaenedial [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-Hexaméthyl-2,4,6,8,10,12,14,16,18,20,22-tétracosaundécaènedial [French] [ACD/IUPAC Name]
2,4,6,8,10,12,14,16,18,20,22-Tetracosaundecaenedial, 2,6,10,15,19,23-hexamethyl-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)- [ACD/Index Name]
4,4'-diapolycopenedial
5056-18-8 [RN]
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedial
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedial; 4,4'-diapo-ψ,ψ-carotenedial
(all-E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedial
4,4'-diapolycopen-4,4'-dial
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 635.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 228.9±21.0 °C
Index of Refraction: 1.544
Molar Refractivity: 141.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.42
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 40405.37
ACD/KOC (pH 5.5): 69003.71
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 40405.37
ACD/KOC (pH 7.4): 69003.71
Polar Surface Area: 34 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 446.9±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) =  10.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-010  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  5.128e-006
       log Kow used: 10.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-006  atm-m3/mole
   Group Method:   1.34E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.874E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.07  (KowWin est)
  Log Kaw used:  -3.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1128
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3613
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5726
 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):  6.47E-007 Pa (4.85E-009 mm Hg)
  Log Koa (Koawin est  ): 13.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64 
       Octanol/air (Koa) model:  22.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 526.4211 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.629 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    16.819399 E-17 cm3/molecule-sec
      Half-Life =     0.068 Days (at 7E11 mol/cm3)
      Half-Life =      1.635 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.221E+006
      Log Koc:  6.347 

 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 = 0.607 (BCF = 4.049)
       log Kow used: 10.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.046E+007  hours   (3.769E+006 days)
    Half-Life from Model Lake : 9.868E+008  hours   (4.112E+007 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       0.00337         0.376        1000       
   Water     1.77            900          1000       
   Soil      33.1            1.8e+003     1000       
   Sediment  65.2            8.1e+003     0          
     Persistence Time: 3.45e+003 hr

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