ChemSpider 2D Image | Ethyl {4-[4-(4-chlorophenyl)-2-pyrimidinyl]phenoxy}acetate | C20H17ClN2O3

Ethyl {4-[4-(4-chlorophenyl)-2-pyrimidinyl]phenoxy}acetate

  • Molecular FormulaC20H17ClN2O3
  • Average mass368.814 Da
  • Monoisotopic mass368.092773 Da
  • ChemSpider ID1216938

More details:

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

{4-[4-(4-Chlorophényl)-2-pyrimidinyl]phénoxy}acétate d'éthyle [French] [ACD/IUPAC Name]
477856-69-2 [RN]
Acetic acid, 2-[4-[4-(4-chlorophenyl)-2-pyrimidinyl]phenoxy]-, ethyl ester [ACD/Index Name]
Ethyl {4-[4-(4-chlorophenyl)-2-pyrimidinyl]phenoxy}acetate [ACD/IUPAC Name]
Ethyl 2-[4-[4-(4-chlorophenyl)-2-pyrimidinyl]phenoxy]acetate
Ethyl-{4-[4-(4-chlorphenyl)-2-pyrimidinyl]phenoxy}acetat [German] [ACD/IUPAC Name]
ethyl 2-{4-[4-(4-chlorophenyl)-2-pyrimidinyl]phenoxy}acetate
ethyl 2-{4-[4-(4-chlorophenyl)pyrimidin-2-yl]phenoxy}acetate
ETHYL-2-(4-(4-(4-CHLOROPHENYL)-2-PYRIMIDINYL)PHENOXY)ACETATE
MFCD02081965 [MDL number]

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

Bionet1_003762 [DBID]
ZINC01387113 [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: 453.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.2±28.7 °C
    Index of Refraction: 1.584
    Molar Refractivity: 98.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 4.63
    ACD/BCF (pH 5.5): 1943.40
    ACD/KOC (pH 5.5): 7862.14
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1943.53
    ACD/KOC (pH 7.4): 7862.68
    Polar Surface Area: 61 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 295.4±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-010  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  1.173
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-011  atm-m3/mole
   Group Method:   2.74E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -9.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6956
   Biowin2 (Non-Linear Model)     :   0.8893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3415
   Biowin6 (MITI Non-Linear Model):   0.0764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1982
 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):  4.32E-006 Pa (3.24E-008 mm Hg)
  Log Koa (Koawin est  ): 13.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  6.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2907 E-12 cm3/molecule-sec
      Half-Life =     0.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.715E+004
      Log Koc:  4.434 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.553 (BCF = 357.7)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.653E+007  hours   (2.772E+006 days)
    Half-Life from Model Lake : 7.258E+008  hours   (3.024E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.00461         12.7         1000       
   Water     10.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.29            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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