ChemSpider 2D Image | 4-Butyl-8-methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one | C23H24O4

4-Butyl-8-methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one

  • Molecular FormulaC23H24O4
  • Average mass364.434 Da
  • Monoisotopic mass364.167450 Da
  • ChemSpider ID1648611

More details:

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

2H-1-Benzopyran-2-one, 4-butyl-8-methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]- [ACD/Index Name]
4-Butyl-8-methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Butyl-8-methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-Butyl-8-méthyl-7-[2-(4-méthylphényl)-2-oxoéthoxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-Butyl-8-methyl-7-(2-oxo-2-p-tolyl-ethoxy)-chromen-2-one
4-butyl-8-methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]chromen-2-one
701944-87-8 [RN]

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

ZINC02853270 [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: 555.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 242.1±30.2 °C
Index of Refraction: 1.569
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6957.12
ACD/KOC (pH 5.5): 19588.55
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6957.12
ACD/KOC (pH 7.4): 19588.55
Polar Surface Area: 53 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 318.1±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.09221
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.477E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -7.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1047
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6211
   Biowin6 (MITI Non-Linear Model):   0.4275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8889
 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):  2.19E-006 Pa (1.64E-008 mm Hg)
  Log Koa (Koawin est  ): 12.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.0382 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.859 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): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.142E+004
      Log Koc:  4.331 

 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 = 2.734 (BCF = 541.4)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.461E+005  hours   (2.692E+004 days)
    Half-Life from Model Lake : 7.048E+006  hours   (2.937E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.0283          1.31         1000       
   Water     6.68            900          1000       
   Soil      46.4            1.8e+003     1000       
   Sediment  46.9            8.1e+003     0          
     Persistence Time: 2e+003 hr

Click to predict properties on the Chemicalize site


Advertisement