ChemSpider 2D Image | 2-Ethoxy-2-oxoethyl 4-{[6-methyl-2-(methylsulfanyl)-4-pyrimidinyl]oxy}benzoate | C17H18N2O5S

2-Ethoxy-2-oxoethyl 4-{[6-methyl-2-(methylsulfanyl)-4-pyrimidinyl]oxy}benzoate

  • Molecular FormulaC17H18N2O5S
  • Average mass362.400 Da
  • Monoisotopic mass362.093628 Da
  • ChemSpider ID1282298

More details:

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

2-Ethoxy-2-oxoethyl 4-{[6-methyl-2-(methylsulfanyl)-4-pyrimidinyl]oxy}benzoate [ACD/IUPAC Name]
2-ethoxy-2-oxoethyl 4-{[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]oxy}benzoate
2-Ethoxy-2-oxoethyl-4-{[6-methyl-2-(methylsulfanyl)-4-pyrimidinyl]oxy}benzoat [German] [ACD/IUPAC Name]
4-(6-Methyl-2-methylsulfanyl-pyrimidin-4-yloxy)-benzoic acid ethoxycarbonylmethyl ester
4-{[6-Méthyl-2-(méthylsulfanyl)-4-pyrimidinyl]oxy}benzoate de 2-éthoxy-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[6-methyl-2-(methylthio)-4-pyrimidinyl]oxy]-, 2-ethoxy-2-oxoethyl ester [ACD/Index Name]
(2-ethoxy-2-oxoethyl) 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate
369398-27-6 [RN]

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

BAS 03551829 [DBID]
MLS000121885 [DBID]
SMR000119262 [DBID]
ZINC01789350 [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: 528.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.5±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 92.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 471.76
    ACD/KOC (pH 5.5): 2853.87
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 471.84
    ACD/KOC (pH 7.4): 2854.32
    Polar Surface Area: 113 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 60.3±5.0 dyne/cm
    Molar Volume: 275.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-008  (Modified Grain method)
    Subcooled liquid VP: 7.07E-007 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):  4.815
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  307.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.416E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -8.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1100
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5458  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7914  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6989
   Biowin6 (MITI Non-Linear Model):   0.5211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4017
 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):  9.43E-005 Pa (7.07E-007 mm Hg)
  Log Koa (Koawin est  ): 11.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0318 
       Octanol/air (Koa) model:  0.203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.535 
       Mackay model           :  0.718 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6808 E-12 cm3/molecule-sec
      Half-Life =     0.729 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  608.5
      Log Koc:  2.784 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.507E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.233  days   
  Kb Half-Life at pH 7:      12.328  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.036 (BCF = 108.6)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+007  hours   (4.423E+005 days)
    Half-Life from Model Lake : 1.158E+008  hours   (4.825E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.0019          17.5         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.942           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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