ChemSpider 2D Image | 2,4-Dimethylphenyl (4-methoxyphenyl)acetate | C17H18O3

2,4-Dimethylphenyl (4-methoxyphenyl)acetate

  • Molecular FormulaC17H18O3
  • Average mass270.323 Da
  • Monoisotopic mass270.125580 Da
  • ChemSpider ID1644645

More details:

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

(4-Méthoxyphényl)acétate de 2,4-diméthylphényle [French] [ACD/IUPAC Name]
2,4-Dimethylphenyl (4-methoxyphenyl)acetate [ACD/IUPAC Name]
2,4-Dimethylphenyl-(4-methoxyphenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 4-methoxy-, 2,4-dimethylphenyl ester [ACD/Index Name]
(2,4-dimethylphenyl) 2-(4-methoxyphenyl)acetate
(4-Methoxy-phenyl)-acetic acid 2,4-dimethyl-phenyl ester
2,4-dimethylphenyl 2-(4-methoxyphenyl)acetate
74384-24-0 [RN]
MFCD04104992

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

ZINC02848074 [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: 406.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 172.0±20.0 °C
    Index of Refraction: 1.555
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1338.80
    ACD/KOC (pH 5.5): 6021.45
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1338.80
    ACD/KOC (pH 7.4): 6021.45
    Polar Surface Area: 36 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 244.3±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-006  (Modified Grain method)
    Subcooled liquid VP: 5.23E-005 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):  2.753
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.442E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -4.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0889
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5320
   Biowin6 (MITI Non-Linear Model):   0.4602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4270
 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):  0.00697 Pa (5.23E-005 mm Hg)
  Log Koa (Koawin est  ): 9.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00043 
       Octanol/air (Koa) model:  0.00047 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.0362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3297 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5823
      Log Koc:  3.765 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.463E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.483  days   
  Kb Half-Life at pH 7:      54.825  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.744 (BCF = 555)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2555  hours   (106.5 days)
    Half-Life from Model Lake : 2.801E+004  hours   (1167 days)

 Removal In Wastewater Treatment:
    Total removal:              54.45  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.252           7.7          1000       
   Water     14.9            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  10.4            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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