ChemSpider 2D Image | 4-Methyl-N-[2-(6-methyl-2-methylsulfanyl-pyrimidin-4-yloxy)-ethyl]-benzenesulfonamide | C15H19N3O3S2

4-Methyl-N-[2-(6-methyl-2-methylsulfanyl-pyrimidin-4-yloxy)-ethyl]-benzenesulfonamide

  • Molecular FormulaC15H19N3O3S2
  • Average mass353.460 Da
  • Monoisotopic mass353.086792 Da
  • ChemSpider ID1292134

More details:

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

4-Methyl-N-(2-{[6-methyl-2-(methylsulfanyl)-4-pyrimidinyl]oxy}ethyl)benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-(2-{[6-méthyl-2-(méthylsulfanyl)-4-pyrimidinyl]oxy}éthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-(2-{[6-methyl-2-(methylsulfanyl)-4-pyrimidinyl]oxy}ethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-methyl-N-(2-{[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]oxy}ethyl)benzenesulfonamide
4-Methyl-N-[2-(6-methyl-2-methylsulfanyl-pyrimidin-4-yloxy)-ethyl]-benzenesulfonamide
Benzenesulfonamide, 4-methyl-N-[2-[[6-methyl-2-(methylthio)-4-pyrimidinyl]oxy]ethyl]- [ACD/Index Name]
384356-11-0 [RN]
4-METHYL-N-(2-{[6-METHYL-2-(METHYLSULFANYL)PYRIMIDIN-4-YL]OXY}ETHYL)BENZENE-1-SULFONAMIDE
4-methyl-N-(2-{[6-methyl-2-(methylthio)-4-pyrimidinyl]oxy}ethyl)benzenesulfonamide
4-methyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide

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

BAS 03551823 [DBID]
ChemDiv2_004227 [DBID]
EU-0080005 [DBID]
MLS000123321 [DBID]
SMR000123921 [DBID]
ZINC01816638 [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: 549.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.3±32.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 92.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 69.97
    ACD/KOC (pH 5.5): 727.63
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 69.99
    ACD/KOC (pH 7.4): 727.83
    Polar Surface Area: 115 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 63.4±5.0 dyne/cm
    Molar Volume: 263.8±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-010  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  10.76
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.667E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -8.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8205
   Biowin2 (Non-Linear Model)     :   0.8009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2103  (months      )
   Biowin4 (Primary Survey Model) :   3.2778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0791
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2342
 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):  7.04E-006 Pa (5.28E-008 mm Hg)
  Log Koa (Koawin est  ): 12.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.426 
       Octanol/air (Koa) model:  0.269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5227 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6144
      Log Koc:  3.788 

 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 = 1.770 (BCF = 58.87)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.032E+007  hours   (1.263E+006 days)
    Half-Life from Model Lake : 3.308E+008  hours   (1.378E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.00407         3.11         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.422           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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