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ChemSpider 2D Image | Octadecyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate | C28H42O5

Octadecyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate

  • Molecular FormulaC28H42O5
  • Average mass458.630 Da
  • Monoisotopic mass458.303223 Da
  • ChemSpider ID4780430

More details:

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

2H-1-Benzopyran-3-carboxylic acid, 7-hydroxy-2-oxo-, octadecyl ester [ACD/Index Name]
7-Hydroxy-2-oxo-2H-chromène-3-carboxylate d'octadécyle [French] [ACD/IUPAC Name]
Octadecyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate [ACD/IUPAC Name]
Octadecyl-7-hydroxy-2-oxo-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
7-Hydroxycoumarin-3-carboxylic acid octadecyl ester
Octadecyl 7-hydroxycoumarin-3-carboxylate
Umbelliferone-3-carboxylic acid octadecyl ester

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

55154_FLUKA [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: 598.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 189.5±23.6 °C
Index of Refraction: 1.520
Molar Refractivity: 131.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 10.35
ACD/LogD (pH 5.5): 9.79
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5029107.00
ACD/LogD (pH 7.4): 9.47
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2367468.75
Polar Surface Area: 73 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 431.7±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) =  8.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-014  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.0001075
       log Kow used: 8.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1796e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.760E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.98  (KowWin est)
  Log Kaw used:  -8.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1018
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8208  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9527  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9707
   Biowin6 (MITI Non-Linear Model):   0.9150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9452
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.11E-009 Pa (2.33E-011 mm Hg)
  Log Koa (Koawin est  ): 17.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  966 
       Octanol/air (Koa) model:  4.28E+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 =  67.4499 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.903 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  3.744E+006
      Log Koc:  6.573 

 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 = 0.600 (BCF = 3.981)
       log Kow used: 8.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.357E+006  hours   (3.899E+005 days)
    Half-Life from Model Lake : 1.021E+008  hours   (4.253E+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       0.0944          2.95         1000       
   Water     3.66            360          1000       
   Soil      29.7            720          1000       
   Sediment  66.6            3.24e+003    0          
     Persistence Time: 1.28e+003 hr

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