ChemSpider 2D Image | Cyclohexyl {[2-(4-methylphenyl)-4-oxo-4H-chromen-3-yl]oxy}acetate | C24H24O5

Cyclohexyl {[2-(4-methylphenyl)-4-oxo-4H-chromen-3-yl]oxy}acetate

  • Molecular FormulaC24H24O5
  • Average mass392.444 Da
  • Monoisotopic mass392.162384 Da
  • ChemSpider ID1349524

More details:

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

{[2-(4-Méthylphényl)-4-oxo-4H-chromén-3-yl]oxy}acétate de cyclohexyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[2-(4-methylphenyl)-4-oxo-4H-1-benzopyran-3-yl]oxy]-, cyclohexyl ester [ACD/Index Name]
Cyclohexyl {[2-(4-methylphenyl)-4-oxo-4H-chromen-3-yl]oxy}acetate [ACD/IUPAC Name]
Cyclohexyl-{[2-(4-methylphenyl)-4-oxo-4H-chromen-3-yl]oxy}acetat [German] [ACD/IUPAC Name]
cyclohexyl 2-((4-oxo-2-(p-tolyl)-4H-chromen-3-yl)oxy)acetate
cyclohexyl 2-[2-(4-methylphenyl)-4-oxochromen-3-yloxy]acetate

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

ZINC01978289 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 556.3±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: 297.0±18.1 °C
Index of Refraction: 1.605
Molar Refractivity: 107.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3349.75
ACD/KOC (pH 5.5): 11609.09
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3349.75
ACD/KOC (pH 7.4): 11609.09
Polar Surface Area: 62 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 313.1±5.0 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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-010  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.1347
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23484 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.632E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -7.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5809
   Biowin2 (Non-Linear Model)     :   0.6126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4705
   Biowin6 (MITI Non-Linear Model):   0.1739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1330
 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):  2.48E-006 Pa (1.86E-008 mm Hg)
  Log Koa (Koawin est  ): 12.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21 
       Octanol/air (Koa) model:  1.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1020 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.457 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4614
      Log Koc:  3.664 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.369E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.941  days   
  Kb Half-Life at pH 7:     149.411  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.430 (BCF = 269.4)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.444E+006  hours   (6.018E+004 days)
    Half-Life from Model Lake : 1.576E+007  hours   (6.566E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0129          0.444        1000       
   Water     10.1            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  32.6            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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