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Search term: crocetin dialdehyde (Found by approved synonym)

ChemSpider 2D Image | 1713035 | C20H24O2

1713035

  • Molecular FormulaC20H24O2
  • Average mass296.403 Da
  • Monoisotopic mass296.177643 Da
  • ChemSpider ID9284374
  • 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)-2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaendial [German] [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedial [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tétraméthyl-2,4,6,8,10,12,14-hexadécaheptaènedial [French] [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedial
(all-E)-2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedial
1713035
2,4,6,8,10,12,14-Hexadecaheptaenedial, 2,6,11,15-tetramethyl-, (2E,4E,6E,8E,10E,12E,14E)- [ACD/Index Name]
502-70-5 [RN]
8,8'-Diapo-ψ,ψ-carotenedial
crocetin dialdehyde
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 495.3±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 183.3±18.2 °C
Index of Refraction: 1.528
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.82
ACD/KOC (pH 5.5): 1710.97
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.82
ACD/KOC (pH 7.4): 1710.97
Polar Surface Area: 34 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 307.8±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-006  (Modified Grain method)
    Subcooled liquid VP: 6.07E-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):  0.1169
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-007  atm-m3/mole
   Group Method:   4.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -4.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1757
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8134  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7166
   Biowin6 (MITI Non-Linear Model):   0.4548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0277
 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):  0.000809 Pa (6.07E-006 mm Hg)
  Log Koa (Koawin est  ): 10.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00371 
       Octanol/air (Koa) model:  0.0094 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.118 
       Mackay model           :  0.229 
       Octanol/air (Koa) model:  0.429 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 388.8741 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.804 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.554400 E-17 cm3/molecule-sec
      Half-Life =     0.099 Days (at 7E11 mol/cm3)
      Half-Life =      2.380 Hrs
   Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6323
      Log Koc:  3.801 

 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 = 3.846 (BCF = 7018)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.066E+006  hours   (8.607E+004 days)
    Half-Life from Model Lake : 2.253E+007  hours   (9.389E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.00191         0.517        1000       
   Water     3.79            900          1000       
   Soil      48              1.8e+003     1000       
   Sediment  48.2            8.1e+003     0          
     Persistence Time: 3.04e+003 hr




                    

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