ChemSpider 2D Image | MFCD02242271 | C25H22O4

MFCD02242271

  • Molecular FormulaC25H22O4
  • Average mass386.440 Da
  • Monoisotopic mass386.151794 Da
  • ChemSpider ID1474984

More details:

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

2H-1-Benzopyran-2-one, 4-butyl-7-[2-(2-naphthalenyl)-2-oxoethoxy]- [ACD/Index Name]
4-BUTYL-7-(2-(2-NAPHTHYL)-2-OXOETHOXY)-2H-CHROMEN-2-ONE
4-Butyl-7-[2-(2-naphthyl)-2-oxoethoxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Butyl-7-[2-(2-naphthyl)-2-oxoethoxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-Butyl-7-[2-(2-naphtyl)-2-oxoéthoxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
MFCD02242271
376371-29-8 [RN]
4-butyl-7-(2-(2-naphthyl)-2-oxoethoxy)chromen-2-one
4-butyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
4-Butyl-7-(2-naphthalen-2-yl-2-oxo-ethoxy)-chromen-2-one
More...

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

ZINC02299574 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 607.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 264.0±31.5 °C
    Index of Refraction: 1.621
    Molar Refractivity: 112.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.27
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8485.75
    ACD/KOC (pH 5.5): 22581.19
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8485.75
    ACD/KOC (pH 7.4): 22581.19
    Polar Surface Area: 53 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 319.7±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-012  (Modified Grain method)
    Subcooled liquid VP: 9.89E-010 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):  0.05761
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.254E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -8.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9849
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8431  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5056
   Biowin6 (MITI Non-Linear Model):   0.2571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5271
 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):  1.32E-007 Pa (9.89E-010 mm Hg)
  Log Koa (Koawin est  ): 13.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.8 
       Octanol/air (Koa) model:  18.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.1071 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.623 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.703E+004
      Log Koc:  4.940 

 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 = 2.796 (BCF = 625.4)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.28E+006  hours   (3.45E+005 days)
    Half-Life from Model Lake : 9.033E+007  hours   (3.764E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.0262          1.24         1000       
   Water     6.12            900          1000       
   Soil      44.1            1.8e+003     1000       
   Sediment  49.8            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement