ChemSpider 2D Image | 8-{[(2E)-3,7-Dimethyl-2-octen-1-yl]oxy}-7-hydroxy-2H-chromen-2-one | C19H24O4

8-{[(2E)-3,7-Dimethyl-2-octen-1-yl]oxy}-7-hydroxy-2H-chromen-2-one

  • Molecular FormulaC19H24O4
  • Average mass316.392 Da
  • Monoisotopic mass316.167450 Da
  • ChemSpider ID4940313
  • Double-bond stereo - Double-bond stereo


More details:






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

2H-1-Benzopyran-2-one, 8-[[(2E)-3,7-dimethyl-2-octen-1-yl]oxy]-7-hydroxy- [ACD/Index Name]
8-{[(2E)-3,7-Dimethyl-2-octen-1-yl]oxy}-7-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-{[(2E)-3,7-Dimethyl-2-octen-1-yl]oxy}-7-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
8-{[(2E)-3,7-Diméthyl-2-octén-1-yl]oxy}-7-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
2H-1-Benzopyran-2-one, 8-((3,7-dimethyl-2-octenyl)oxy)-7-hydroxy-
8-((3,7-Dimethyl-2-octenyl)oxy)-7-hydroxycoumarin
98299-78-6 [RN]
Coumarin, 8-((3,7-dimethyl-2-octenyl)oxy)-7-hydroxy-
Ferujol [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 492.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 173.7±22.2 °C
Index of Refraction: 1.551
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2518.74
ACD/KOC (pH 5.5): 9427.95
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1199.30
ACD/KOC (pH 7.4): 4489.15
Polar Surface Area: 56 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 281.9±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-011  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  9.32
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0576 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 :   8.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.363E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -5.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5825
   Biowin2 (Non-Linear Model)     :   0.5705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7915  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4564
   Biowin6 (MITI Non-Linear Model):   0.1906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2152
 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):  2.64E-007 Pa (1.98E-009 mm Hg)
  Log Koa (Koawin est  ): 8.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.4 
       Octanol/air (Koa) model:  0.000237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.0186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 399.6595 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.269 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    92.410004 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.858 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.09
      Log Koc:  1.839 

 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 = 2.026 (BCF = 106.2)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.184E+004  hours   (493.2 days)
    Half-Life from Model Lake : 1.293E+005  hours   (5386 days)

 Removal In Wastewater Treatment:
    Total removal:              13.98  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.0208          0.203        1000       
   Water     24.6            360          1000       
   Soil      74.2            720          1000       
   Sediment  1.18            3.24e+003    0          
     Persistence Time: 466 hr




                    

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