ChemSpider 2D Image | MFCD02059560 | C24H26O4

MFCD02059560

  • Molecular FormulaC24H26O4
  • Average mass378.461 Da
  • Monoisotopic mass378.183105 Da
  • ChemSpider ID1503625

More details:

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

2H-1-Benzopyran-2-one, 3,4-dimethyl-7-[2-oxo-2-(4-pentylphenyl)ethoxy]- [ACD/Index Name]
3,4-DIMETHYL-7-(2-OXO-2-(4-PENTYLPHENYL)ETHOXY)-2H-CHROMEN-2-ONE
3,4-Dimethyl-7-[2-oxo-2-(4-pentylphenyl)ethoxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3,4-Dimethyl-7-[2-oxo-2-(4-pentylphenyl)ethoxy]-2H-chromen-2-one [ACD/IUPAC Name]
3,4-Diméthyl-7-[2-oxo-2-(4-pentylphényl)éthoxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
MFCD02059560
3,4-dimethyl-7-[2-oxo-2-(4-pentylphenyl)ethoxy]chromen-2-one
3,4-Dimethyl-7-[2-oxo-2-(4-pentyl-phenyl)-ethoxy]-chromen-2-one
329903-88-0 [RN]
AC1M0EUR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02362302 [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: 556.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 241.4±30.2 °C
    Index of Refraction: 1.563
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.62
    ACD/LogD (pH 5.5): 6.47
    ACD/BCF (pH 5.5): 48576.39
    ACD/KOC (pH 5.5): 78727.29
    ACD/LogD (pH 7.4): 6.47
    ACD/BCF (pH 7.4): 48576.39
    ACD/KOC (pH 7.4): 78727.29
    Polar Surface Area: 53 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 335.3±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-011  (Modified Grain method)
    Subcooled liquid VP: 8.82E-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):  0.02882
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -6.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0434
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6459  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7861  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4436
   Biowin6 (MITI Non-Linear Model):   0.2133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4482
 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):  1.18E-006 Pa (8.82E-009 mm Hg)
  Log Koa (Koawin est  ): 12.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55 
       Octanol/air (Koa) model:  2.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6035 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.744 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.951E+004
      Log Koc:  4.597 

 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 = 3.112 (BCF = 1293)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.494E+005  hours   (1.456E+004 days)
    Half-Life from Model Lake : 3.812E+006  hours   (1.588E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.00539         0.285        1000       
   Water     3.93            900          1000       
   Soil      35.1            1.8e+003     1000       
   Sediment  60.9            8.1e+003     0          
     Persistence Time: 2.5e+003 hr

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