ChemSpider 2D Image | 7-{[(2E,6E)-11-Hydroxy-3,7,11-trimethyl-10-oxo-2,6-dodecadien-1-yl]oxy}-2H-chromen-2-one | C24H30O5

7-{[(2E,6E)-11-Hydroxy-3,7,11-trimethyl-10-oxo-2,6-dodecadien-1-yl]oxy}-2H-chromen-2-one

  • Molecular FormulaC24H30O5
  • Average mass398.492 Da
  • Monoisotopic mass398.209320 Da
  • ChemSpider ID1408748

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-1-Benzopyran-2-one, 7-[[(2E,6E)-11-hydroxy-3,7,11-trimethyl-10-oxo-2,6-dodecadien-1-yl]oxy]- [ACD/Index Name]
7-{[(2E,6E)-11-Hydroxy-3,7,11-trimethyl-10-oxo-2,6-dodecadien-1-yl]oxy}-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-{[(2E,6E)-11-Hydroxy-3,7,11-trimethyl-10-oxo-2,6-dodecadien-1-yl]oxy}-2H-chromen-2-one [ACD/IUPAC Name]
7-{[(2E,6E)-11-Hydroxy-3,7,11-triméthyl-10-oxo-2,6-dodécadién-1-yl]oxy}-2H-chromén-2-one [French] [ACD/IUPAC Name]
(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yloxy)dodeca-6,10-dien-3-one
7-(11-Hydroxy-3,7,11-trimethyl-10-oxo-dodeca-2,6-dienyloxy)-chromen-2-one
7-[(11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6-dien-1-yl)oxy]-2H-chromen-2-one
7-{[(2E,6E)-11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6-dien-1-yl]oxy}-2H-chromen-2-one
karatavikin

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

ZINC04491420 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 586.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 197.5±23.6 °C
Index of Refraction: 1.550
Molar Refractivity: 112.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2810.03
ACD/KOC (pH 5.5): 10237.24
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2810.03
ACD/KOC (pH 7.4): 10237.22
Polar Surface Area: 73 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 353.7±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-013  (Modified Grain method)
    Subcooled liquid VP: 2.98E-011 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):  3.266
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.381 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.447E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -5.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2075
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2155  (months      )
   Biowin4 (Primary Survey Model) :   3.3164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3492
   Biowin6 (MITI Non-Linear Model):   0.0482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6784
 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):  3.97E-009 Pa (2.98E-011 mm Hg)
  Log Koa (Koawin est  ): 9.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  755 
       Octanol/air (Koa) model:  0.000955 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.071 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 422.1149 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.244 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    90.860001 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.162 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.1
      Log Koc:  2.322 

 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 = 2.448 (BCF = 280.5)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.512E+004  hours   (630.1 days)
    Half-Life from Model Lake : 1.651E+005  hours   (6881 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.0057          0.202        1000       
   Water     13.2            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  4.93            1.3e+004     0          
     Persistence Time: 1.69e+003 hr

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