ChemSpider 2D Image | 6-Ethyl-2-[(4-methylbenzyl)sulfanyl]-4(1H)-pyrimidinone | C14H16N2OS

6-Ethyl-2-[(4-methylbenzyl)sulfanyl]-4(1H)-pyrimidinone

  • Molecular FormulaC14H16N2OS
  • Average mass260.355 Da
  • Monoisotopic mass260.098328 Da
  • ChemSpider ID1226100

More details:

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

4(1H)-Pyrimidinone, 6-ethyl-2-[[(4-methylphenyl)methyl]thio]- [ACD/Index Name]
6-Ethyl-2-[(4-methylbenzyl)sulfanyl]-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Ethyl-2-[(4-methylbenzyl)sulfanyl]-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-Éthyl-2-[(4-méthylbenzyl)sulfanyl]-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
478078-57-8 [RN]
6-ethyl-2-((4-methylbenzyl)thio)pyrimidin-4(3H)-one
6-Ethyl-2-(4-methyl-benzylsulfanyl)-3H-pyrimidin-4-one
6-ethyl-2-[(4-methylbenzyl)sulfanyl]-4(3H)-pyrimidinone
6-ethyl-2-{[(4-methylphenyl)methyl]sulfanyl}-3,4-dihydropyrimidin-4-one
6-ETHYL-2-{[(4-METHYLPHENYL)METHYL]SULFANYL}-3H-PYRIMIDIN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13862874 [DBID]
Bionet2_000696 [DBID]
ZINC01399032 [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: 401.9±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.9±29.6 °C
Index of Refraction: 1.609
Molar Refractivity: 76.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.45
ACD/KOC (pH 5.5): 662.95
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 49.82
ACD/KOC (pH 7.4): 537.48
Polar Surface Area: 67 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 220.5±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-010  (Modified Grain method)
    Subcooled liquid VP: 4.28E-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):  63.62
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.569E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -10.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6783
   Biowin2 (Non-Linear Model)     :   0.4722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0122
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0518
 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):  5.71E-006 Pa (4.28E-008 mm Hg)
  Log Koa (Koawin est  ): 13.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  4.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.6730 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.314 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.65E+004
      Log Koc:  4.985 

 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 = 1.565 (BCF = 36.76)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.074E+008  hours   (3.364E+007 days)
    Half-Life from Model Lake : 8.809E+009  hours   (3.67E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.000266        2.37         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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