ChemSpider 2D Image | 2H-1-benzopyran-2-one, 4-methyl-5,7-bis[2-(4-methylphenyl)-2-oxoethoxy]- | C28H24O6

2H-1-benzopyran-2-one, 4-methyl-5,7-bis[2-(4-methylphenyl)-2-oxoethoxy]-

  • Molecular FormulaC28H24O6
  • Average mass456.487 Da
  • Monoisotopic mass456.157288 Da
  • ChemSpider ID892455

More details:

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

2H-1-benzopyran-2-one, 4-methyl-5,7-bis[2-(4-methylphenyl)-2-oxoethoxy]-
4-Methyl-5,7-bis-(2-oxo-2-p-tolyl-ethoxy)-chromen-2-one
4-methyl-5,7-bis[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one
4-METHYL-5,7-BIS[2-(4-METHYLPHENYL)-2-OXOETHOXY]CHROMEN-2-ONE
5,7-bis[2-(4-methylphenyl)-2-oxoethoxy]-4-methylchromen-2-one

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

A2356/0099485 [DBID]
AG-205/14364059 [DBID]
BIM-0009513.P001 [DBID]
CBMicro_009355 [DBID]
ZINC00709650 [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: 675.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 288.8±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 126.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2919.77
ACD/KOC (pH 5.5): 10521.83
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2919.77
ACD/KOC (pH 7.4): 10521.83
Polar Surface Area: 79 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 367.5±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-014  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.07299
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.110E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -11.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0912
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0197  (months      )
   Biowin4 (Primary Survey Model) :   3.3908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5943
   Biowin6 (MITI Non-Linear Model):   0.2365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2188
 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):  3.73E-009 Pa (2.8E-011 mm Hg)
  Log Koa (Koawin est  ): 16.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  804 
       Octanol/air (Koa) model:  1.46E+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 = 239.3691 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.576E+004
      Log Koc:  4.198 

 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 = 2.309 (BCF = 203.7)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.029E+010  hours   (1.262E+009 days)
    Half-Life from Model Lake : 3.304E+011  hours   (1.377E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.00574         0.7          1000       
   Water     7.22            1.44e+003    1000       
   Soil      70.7            2.88e+003    1000       
   Sediment  22              1.3e+004     0          
     Persistence Time: 2.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement