ChemSpider 2D Image | Ferulenol | C24H30O3

Ferulenol

  • Molecular FormulaC24H30O3
  • Average mass366.493 Da
  • Monoisotopic mass366.219482 Da
  • ChemSpider ID10604740

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-1-Benzopyran-2-one, 4-hydroxy-3-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-
2H-1-Benzopyran-2-one, 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]- [ACD/Index Name]
4-Hydroxy-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Hydroxy-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-2H-chromen-2-one [ACD/IUPAC Name]
4-Hydroxy-3-[(2E,6E)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2H-chromen-2-one
6805-34-1 [RN]
Ferulenol
3-trans,trans-farnesyl-4-hydroxy-2H-1-benzopyran-2-one
4-hydroxy-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-2H-1-benzopyran-2-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 525.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 206.4±22.9 °C
Index of Refraction: 1.559
Molar Refractivity: 110.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.15
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 19061.46
ACD/KOC (pH 5.5): 20405.03
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 328.82
ACD/KOC (pH 7.4): 351.99
Polar Surface Area: 47 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 342.5±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) =  7.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-013  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  0.001675
       log Kow used: 7.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.57  (KowWin est)
  Log Kaw used:  -5.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9060
   Biowin2 (Non-Linear Model)     :   0.9526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6894  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4268
   Biowin6 (MITI Non-Linear Model):   0.1402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3501
 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):  4.77E-009 Pa (3.58E-011 mm Hg)
  Log Koa (Koawin est  ): 12.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  628 
       Octanol/air (Koa) model:  1.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.3039 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.060 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    :  4.402E+004
      Log Koc:  4.644 

 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 = 4.024 (BCF = 1.057e+004)
       log Kow used: 7.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5996  hours   (249.8 days)
    Half-Life from Model Lake : 6.557E+004  hours   (2732 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00243         0.157        1000       
   Water     1.97            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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