ChemSpider 2D Image | MFCD02081886 | C24H22O4

MFCD02081886

  • Molecular FormulaC24H22O4
  • Average mass374.429 Da
  • Monoisotopic mass374.151794 Da
  • ChemSpider ID848296

More details:

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

(2,4-Diméthylphénoxy)acétate de 4-benzoyl-2-méthylphényle [French] [ACD/IUPAC Name]
4-Benzoyl-2-methylphenyl (2,4-dimethylphenoxy)acetate [ACD/IUPAC Name]
4-Benzoyl-2-methylphenyl-(2,4-dimethylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(2,4-dimethylphenoxy)-, 4-benzoyl-2-methylphenyl ester [ACD/Index Name]
MFCD02081886
2-methyl-4-(phenylcarbonyl)phenyl 2-(2,4-dimethylphenoxy)acetate
308292-42-4 [RN]
4-benzoyl-2-methylphenyl 2-(2,4-dimethylphenoxy)acetate

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

BIM-0001661.P001 [DBID]
CBMicro_001769 [DBID]
ZINC00622440 [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: 547.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 238.1±30.2 °C
Index of Refraction: 1.585
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6155.65
ACD/KOC (pH 5.5): 17945.43
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6155.65
ACD/KOC (pH 7.4): 17945.43
Polar Surface Area: 53 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 322.4±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):  485.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-010  (Modified Grain method)
    Subcooled liquid VP: 6.45E-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):  0.06884
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.241E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -7.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1743
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2288  (months      )
   Biowin4 (Primary Survey Model) :   3.3907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5191
   Biowin6 (MITI Non-Linear Model):   0.2672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1268
 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):  8.6E-006 Pa (6.45E-008 mm Hg)
  Log Koa (Koawin est  ): 13.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.349 
       Octanol/air (Koa) model:  2.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5135 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.695E+004
      Log Koc:  4.568 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.708E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.127  hours  
  Kb Half-Life at pH 7:      11.272  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.793 (BCF = 620.8)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+006  hours   (4.907E+004 days)
    Half-Life from Model Lake : 1.285E+007  hours   (5.353E+005 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       0.0308          6.66         1000       
   Water     3.91            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  42.7            1.3e+004     0          
     Persistence Time: 3.95e+003 hr

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