ChemSpider 2D Image | 1-(4-{[5-Allyl-6-methyl-2-(methylsulfanyl)-4-pyrimidinyl]amino}phenyl)ethanone | C17H19N3OS

1-(4-{[5-Allyl-6-methyl-2-(methylsulfanyl)-4-pyrimidinyl]amino}phenyl)ethanone

  • Molecular FormulaC17H19N3OS
  • Average mass313.417 Da
  • Monoisotopic mass313.124878 Da
  • ChemSpider ID690654

More details:

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

1-(4-{[5-Allyl-6-methyl-2-(methylsulfanyl)-4-pyrimidinyl]amino}phenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-{[5-Allyl-6-methyl-2-(methylsulfanyl)-4-pyrimidinyl]amino}phenyl)ethanone [ACD/IUPAC Name]
1-(4-{[5-Allyl-6-méthyl-2-(méthylsulfanyl)-4-pyrimidinyl]amino}phényl)éthanone [French] [ACD/IUPAC Name]
1-(4-{[5-Allyl-6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}phenyl)ethanone
1-[4-[[6-methyl-2-(methylthio)-5-prop-2-enyl-4-pyrimidinyl]amino]phenyl]ethanone
Ethanone, 1-[4-[[6-methyl-2-(methylthio)-5-(2-propen-1-yl)-4-pyrimidinyl]amino]phenyl]- [ACD/Index Name]
1-(4-{[5-allyl-6-methyl-2-(methylthio)-4-pyrimidinyl]amino}phenyl)ethanone
1-(4-{[6-methyl-2-(methylsulfanyl)-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}phenyl)ethanone
1-[4-(5-Allyl-6-methyl-2-methylsulfanyl-pyrimidin-4-ylamino)-phenyl]-ethanone
1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/31942038 [DBID]
BAS 00327947 [DBID]
MLS000104594 [DBID]
SMR000054527 [DBID]
ZINC00289763 [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: 485.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.4±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 91.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 975.46
    ACD/KOC (pH 5.5): 4349.78
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1372.68
    ACD/KOC (pH 7.4): 6121.05
    Polar Surface Area: 80 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 55.5±5.0 dyne/cm
    Molar Volume: 262.6±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-008  (Modified Grain method)
    Subcooled liquid VP: 8.95E-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):  6.403
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -10.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4808
   Biowin2 (Non-Linear Model)     :   0.0661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1994  (months      )
   Biowin4 (Primary Survey Model) :   3.1279  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2222
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0886
 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):  0.000119 Pa (8.95E-007 mm Hg)
  Log Koa (Koawin est  ): 13.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.476 
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.5328 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1741
      Log Koc:  3.241 

 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 = 1.349 (BCF = 22.33)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.513E+008  hours   (2.297E+007 days)
    Half-Life from Model Lake : 6.015E+009  hours   (2.506E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       1.98e-005       1.07         1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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