ChemSpider 2D Image | 2-(4-Methoxyphenyl)-N-{4-[(4-methyl-2-pyrimidinyl)sulfamoyl]phenyl}acetamide | C20H20N4O4S

2-(4-Methoxyphenyl)-N-{4-[(4-methyl-2-pyrimidinyl)sulfamoyl]phenyl}acetamide

  • Molecular FormulaC20H20N4O4S
  • Average mass412.462 Da
  • Monoisotopic mass412.120514 Da
  • ChemSpider ID976427

More details:

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

2-(4-Methoxyphenyl)-N-{4-[(4-methyl-2-pyrimidinyl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-N-{4-[(4-methyl-2-pyrimidinyl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-N-{4-[(4-méthyl-2-pyrimidinyl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}acetamide
Benzeneacetamide, 4-methoxy-N-[4-[[(4-methyl-2-pyrimidinyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
2-(4-methoxyphenyl)-N-(4-{[(4-methylpyrimidin-2-yl)amino]sulfonyl}phenyl)acetamide
2-(4-Methoxy-phenyl)-N-[4-(4-methyl-pyrimidin-2-ylsulfamoyl)-phenyl]-acetamide
2-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
349145-08-0 [RN]
MFCD00590425

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

BAS 02066603 [DBID]
EU-0049942 [DBID]
MLS000123864 [DBID]
SMR000124355 [DBID]
ZINC00898210 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.644
    Molar Refractivity: 108.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 33.73
    ACD/KOC (pH 5.5): 425.68
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 7.10
    ACD/KOC (pH 7.4): 89.56
    Polar Surface Area: 119 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 68.1±3.0 dyne/cm
    Molar Volume: 299.1±3.0 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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-014  (Modified Grain method)
    Subcooled liquid VP: 1.71E-011 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):  12.14
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.520E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -12.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0026
   Biowin2 (Non-Linear Model)     :   0.9625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0256  (months      )
   Biowin4 (Primary Survey Model) :   3.3981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1247
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0812
 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):  2.28E-009 Pa (1.71E-011 mm Hg)
  Log Koa (Koawin est  ): 15.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+003 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6556 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7810
      Log Koc:  3.893 

 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 = 1.396 (BCF = 24.89)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.404E+011  hours   (1.835E+010 days)
    Half-Life from Model Lake : 4.804E+012  hours   (2.002E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.00142         5.88         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.167           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


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