ChemSpider 2D Image | (2E,4E,6E,8E,10E,12E,14E)-2,7,11,15,19-Pentamethyl-2,4,6,8,10,12,14,18-icosaoctaenal | C25H34O

(2E,4E,6E,8E,10E,12E,14E)-2,7,11,15,19-Pentamethyl-2,4,6,8,10,12,14,18-icosaoctaenal

  • Molecular FormulaC25H34O
  • Average mass350.537 Da
  • Monoisotopic mass350.260956 Da
  • ChemSpider ID9079516

  • 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)-2,7,11,15,19-Pentamethyl-2,4,6,8,10,12,14,18-icosaoctaenal [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E)-2,7,11,15,19-Pentamethyl-2,4,6,8,10,12,14,18-icosaoctaenal [German] [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E)-2,7,11,15,19-Pentaméthyl-2,4,6,8,10,12,14,18-icosaoctaénal [French] [ACD/IUPAC Name]
2,4,6,8,10,12,14,18-Eicosaoctaenal, 2,7,11,15,19-pentamethyl-, (2E,4E,6E,8E,10E,12E,14E)- [ACD/Index Name]
(2E,?4E,?6E,?8E,?10E,?12E,?14E)?-2,?7,?11,?15,?19-?pentamethyl-?2,?4,?6,?8,?10,?12,?14,?18-?Eicosaoctaenal
1071-52-9 [RN]
Apo-12??-lycopenal
apo-12’-lycopenal
Apo-12'-lycopenal
MFCD29917909

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 506.7±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 243.2±13.8 °C
    Index of Refraction: 1.521
    Molar Refractivity: 117.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 8.02
    ACD/LogD (pH 5.5): 7.23
    ACD/BCF (pH 5.5): 182630.70
    ACD/KOC (pH 5.5): 203147.17
    ACD/LogD (pH 7.4): 7.23
    ACD/BCF (pH 7.4): 182630.70
    ACD/KOC (pH 7.4): 203147.17
    Polar Surface Area: 17 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 386.4±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) =  9.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-007  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  3.259e-005
       log Kow used: 9.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-003  atm-m3/mole
   Group Method:   1.44E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.69  (KowWin est)
  Log Kaw used:  -0.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8653
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4468  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2500
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2756
 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):  0.000157 Pa (1.18E-006 mm Hg)
  Log Koa (Koawin est  ): 10.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  0.00501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.408 
       Mackay model           :  0.604 
       Octanol/air (Koa) model:  0.286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 510.2166 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.094 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    61.766151 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     26.718 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.72E+005
      Log Koc:  5.988 

 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 = 1.124 (BCF = 13.31)
       log Kow used: 9.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      763.2  hours   (31.8 days)
    Half-Life from Model Lake :       8482  hours   (353.4 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       0.00364         0.236        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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