ChemSpider 2D Image | (2E,6E,10E)-12-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-2,6,10-trimethyl-2,6,10-dodecatrien-1-yl benzoate | C31H34O5

(2E,6E,10E)-12-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-2,6,10-trimethyl-2,6,10-dodecatrien-1-yl benzoate

  • Molecular FormulaC31H34O5
  • Average mass486.599 Da
  • Monoisotopic mass486.240631 Da
  • ChemSpider ID10181970

  • Double-bond stereo - Double-bond stereo

More details:

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Natural Product Updates

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

(2E,6E,10E)-12-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-2,6,10-trimethyl-2,6,10-dodecatrien-1-yl benzoate [ACD/IUPAC Name]
(2E,6E,10E)-12-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-2,6,10-trimethyl-2,6,10-dodecatrien-1-yl-benzoat [German] [ACD/IUPAC Name]
2H-1-Benzopyran-2-one, 3-[(2E,6E,10E)-12-(benzoyloxy)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-4-hydroxy- [ACD/Index Name]
Benzoate de (2E,6E,10E)-12-(4-hydroxy-2-oxo-2H-chromén-3-yl)-2,6,10-triméthyl-2,6,10-dodécatrién-1-yle [French] [ACD/IUPAC Name]
(2E,6E,10E)-12-(4-hydroxy-2-oxo-2H-chromen-3-yl)-2,6,10-trimethyldodeca-2,6,10-trien-1-yl benzoate
E-w-benzoyloxyferulenol
E-ω-benzoyloxyferulenol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 651.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.9±3.0 kJ/mol
Flash Point: 209.1±25.0 °C
Index of Refraction: 1.583
Molar Refractivity: 141.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 9.33
ACD/LogD (pH 5.5): 7.48
ACD/BCF (pH 5.5): 161485.92
ACD/KOC (pH 5.5): 94183.48
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 2785.69
ACD/KOC (pH 7.4): 1624.70
Polar Surface Area: 73 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 424.8±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) =  8.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-018  (Modified Grain method)
    Subcooled liquid VP: 5.36E-015 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):  4.192e-005
       log Kow used: 8.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9332e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.57  (KowWin est)
  Log Kaw used:  -8.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1511
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5033
   Biowin6 (MITI Non-Linear Model):   0.1390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3685
 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):  7.15E-013 Pa (5.36E-015 mm Hg)
  Log Koa (Koawin est  ): 17.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E+006 
       Octanol/air (Koa) model:  2.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.2926 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.899 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   142.649994 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     11.568 Min
   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    :  5.123E+005
      Log Koc:  5.709 

 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 = 2.660 (BCF = 457.2)
       log Kow used: 8.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.468E+007  hours   (6.115E+005 days)
    Half-Life from Model Lake : 1.601E+008  hours   (6.671E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00241         0.156        1000       
   Water     1.91            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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