ChemSpider 2D Image | (5Z,10E)-12-(2,5-Dihydroxy-4-methylphenyl)-2,6,10-trimethyl-5,10-dodecadien-4-one | C22H32O3

(5Z,10E)-12-(2,5-Dihydroxy-4-methylphenyl)-2,6,10-trimethyl-5,10-dodecadien-4-one

  • Molecular FormulaC22H32O3
  • Average mass344.488 Da
  • Monoisotopic mass344.235138 Da
  • ChemSpider ID9134098

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z,10E)-12-(2,5-Dihydroxy-4-methylphenyl)-2,6,10-trimethyl-5,10-dodecadien-4-on [German] [ACD/IUPAC Name]
(5Z,10E)-12-(2,5-Dihydroxy-4-methylphenyl)-2,6,10-trimethyl-5,10-dodecadien-4-one [ACD/IUPAC Name]
(5Z,10E)-12-(2,5-Dihydroxy-4-méthylphényl)-2,6,10-triméthyl-5,10-dodécadién-4-one [French] [ACD/IUPAC Name]
5,10-Dodecadien-4-one, 12-(2,5-dihydroxy-4-methylphenyl)-2,6,10-trimethyl-, (5Z,10E)- [ACD/Index Name]
369368-17-2 [RN]
algoafuran

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 529.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.0±26.6 °C
Index of Refraction: 1.537
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3007.05
ACD/KOC (pH 5.5): 10746.01
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3005.46
ACD/KOC (pH 7.4): 10740.33
Polar Surface Area: 58 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 334.3±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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-010  (Modified Grain method)
    Subcooled liquid VP: 9.51E-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):  0.03589
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25736 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.374E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -10.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9313
   Biowin2 (Non-Linear Model)     :   0.6537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0967
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6060
 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):  1.27E-006 Pa (9.51E-009 mm Hg)
  Log Koa (Koawin est  ): 17.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37 
       Octanol/air (Koa) model:  5.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.1775 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.877E+005
      Log Koc:  5.589 

 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 = 4.575 (BCF = 3.757e+004)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.32E+009  hours   (5.502E+007 days)
    Half-Life from Model Lake :  1.44E+010  hours   (6.002E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       0.000316        0.355        1000       
   Water     1.88            900          1000       
   Soil      40.9            1.8e+003     1000       
   Sediment  57.2            8.1e+003     0          
     Persistence Time: 3.89e+003 hr

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