ChemSpider 2D Image | 4-Hydroxy-5-methyl-2-[(2E,7Z)-3,7,11-trimethyl-9-oxo-2,7-dodecadien-1-yl]phenyl acetate | C24H34O4

4-Hydroxy-5-methyl-2-[(2E,7Z)-3,7,11-trimethyl-9-oxo-2,7-dodecadien-1-yl]phenyl acetate

  • Molecular FormulaC24H34O4
  • Average mass386.524 Da
  • Monoisotopic mass386.245697 Da
  • ChemSpider ID9985791
  • Double-bond stereo - Double-bond stereo


More details:






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

4-Hydroxy-5-methyl-2-[(2E,7Z)-3,7,11-trimethyl-9-oxo-2,7-dodecadien-1-yl]phenyl acetate [ACD/IUPAC Name]
4-Hydroxy-5-methyl-2-[(2E,7Z)-3,7,11-trimethyl-9-oxo-2,7-dodecadien-1-yl]phenyl-acetat [German] [ACD/IUPAC Name]
5,10-Dodecadien-4-one, 12-[2-(acetyloxy)-5-hydroxy-4-methylphenyl]-2,6,10-trimethyl-, (5Z,10E)- [ACD/Index Name]
Acétate de 4-hydroxy-5-méthyl-2-[(2E,7Z)-3,7,11-triméthyl-9-oxo-2,7-dodécadién-1-yl]phényle [French] [ACD/IUPAC Name]
369368-20-7 [RN]
algoafuran

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

Density: 1.0±0.1 g/cm3
Boiling Point: 544.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 178.9±23.6 °C
Index of Refraction: 1.522
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4933.21
ACD/KOC (pH 5.5): 15315.46
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4919.40
ACD/KOC (pH 7.4): 15272.63
Polar Surface Area: 64 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 373.5±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-010  (Modified Grain method)
    Subcooled liquid VP: 1.96E-008 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):  0.01711
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -8.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9697
   Biowin2 (Non-Linear Model)     :   0.9612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2515
   Biowin6 (MITI Non-Linear Model):   0.0648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5945
 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):  2.61E-006 Pa (1.96E-008 mm Hg)
  Log Koa (Koawin est  ): 15.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  537 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.6729 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 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): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.049E+005
      Log Koc:  5.021 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.680E-001  L/mol-sec
  Kb Half-Life at pH 8:      21.796  days   
  Kb Half-Life at pH 7:     217.963  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.634 (BCF = 4.306e+004)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.209E+007  hours   (5.038E+005 days)
    Half-Life from Model Lake : 1.319E+008  hours   (5.496E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0043          0.355        1000       
   Water     2.11            900          1000       
   Soil      32              1.8e+003     1000       
   Sediment  65.9            8.1e+003     0          
     Persistence Time: 3.18e+003 hr




                    

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