ChemSpider 2D Image | MFCD02340098 | C23H26O3

MFCD02340098

  • Molecular FormulaC23H26O3
  • Average mass350.451 Da
  • Monoisotopic mass350.188202 Da
  • ChemSpider ID3646520

More details:






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

2H-1-Benzopyran-2-one, 7-ethoxy-6-hexyl-4-phenyl- [ACD/Index Name]
7-Ethoxy-6-hexyl-4-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Ethoxy-6-hexyl-4-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
7-Éthoxy-6-hexyl-4-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-Ethoxy-6-hexyl-4-phenyl-chromen-2-one
MFCD02340098
405908-03-4 [RN]
7-ethoxy-6-hexyl-4-phenylchromen-2-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 501.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 216.9±24.7 °C
Index of Refraction: 1.564
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.63
ACD/LogD (pH 5.5): 6.98
ACD/BCF (pH 5.5): 118284.53
ACD/KOC (pH 5.5): 148860.69
ACD/LogD (pH 7.4): 6.98
ACD/BCF (pH 7.4): 118284.53
ACD/KOC (pH 7.4): 148860.69
Polar Surface Area: 36 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 318.6±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
    Subcooled liquid VP: 6.13E-008 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):  0.04198
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -5.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1780
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7523  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8536  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4644
   Biowin6 (MITI Non-Linear Model):   0.2908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1939
 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):  8.17E-006 Pa (6.13E-008 mm Hg)
  Log Koa (Koawin est  ): 11.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  0.0607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5283 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.820 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.735E+005
      Log Koc:  5.437 

 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 = 3.958 (BCF = 9079)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9876  hours   (411.5 days)
    Half-Life from Model Lake : 1.079E+005  hours   (4496 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.0395          0.84         1000       
   Water     7.22            360          1000       
   Soil      36.6            720          1000       
   Sediment  56.2            3.24e+003    0          
     Persistence Time: 977 hr




                    

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