ChemSpider 2D Image | 5-Ethyl-2-{[2-(4-isopropoxyphenoxy)ethyl]sulfanyl}-6-methyl-4(1H)-pyrimidinone | C18H24N2O3S

5-Ethyl-2-{[2-(4-isopropoxyphenoxy)ethyl]sulfanyl}-6-methyl-4(1H)-pyrimidinone

  • Molecular FormulaC18H24N2O3S
  • Average mass348.460 Da
  • Monoisotopic mass348.150757 Da
  • ChemSpider ID1643421

More details:

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

4(1H)-Pyrimidinone, 5-ethyl-6-methyl-2-[[2-[4-(1-methylethoxy)phenoxy]ethyl]thio]- [ACD/Index Name]
4(3H)-pyrimidinone, 5-ethyl-6-methyl-2-[[2-[4-(1-methylethoxy)phenoxy]ethyl]thio]-
5-Ethyl-2-{[2-(4-isopropoxyphenoxy)ethyl]sulfanyl}-6-methyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-Ethyl-2-{[2-(4-isopropoxyphenoxy)ethyl]sulfanyl}-6-methyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
5-Éthyl-2-{[2-(4-isopropoxyphénoxy)éthyl]sulfanyl}-6-méthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
5-Ethyl-2-{[2-(4-isopropoxyphenoxy)ethyl]sulfanyl}-6-methylpyrimidin-4(1H)-one
5-Ethyl-2-{[2-(4-isopropoxyphenoxy)ethyl]sulfanyl}-6-methylpyrimidin-4(3H)-one
5-ETHYL-2-{[2-(4-ISOPROPOXYPHENOXY)ETHYL]SULFANYL}-6-METHYL-1H-PYRIMIDIN-4-ONE
5-ETHYL-2-{[2-(4-ISOPROPOXYPHENOXY)ETHYL]SULFANYL}-6-METHYL-3H-PYRIMIDIN-4-ONE
5-ethyl-2-{[2-(4-isopropoxyphenoxy)ethyl]thio}-6-methyl-4(1H)-pyrimidinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3222/0136723 [DBID]
AR-422/42154319 [DBID]
MLS000097033 [DBID]
SMR000075669 [DBID]
ZINC02846178 [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: 490.9±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.7±30.4 °C
    Index of Refraction: 1.571
    Molar Refractivity: 97.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 509.38
    ACD/KOC (pH 5.5): 3013.32
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 439.36
    ACD/KOC (pH 7.4): 2599.13
    Polar Surface Area: 85 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 39.6±7.0 dyne/cm
    Molar Volume: 296.0±7.0 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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-009 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):  2.646
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.392E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -12.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8455
   Biowin2 (Non-Linear Model)     :   0.9281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3129  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1980
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4042
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 16.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  4.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.3130 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.579E+005
      Log Koc:  5.198 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.346 (BCF = 222)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.886E+010  hours   (3.702E+009 days)
    Half-Life from Model Lake : 9.693E+011  hours   (4.039E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.000115        1.16         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.36            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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