ChemSpider 2D Image | 4-(4-tert-Butylphenoxy)-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}butanamide | C26H32N4O4S

4-(4-tert-Butylphenoxy)-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}butanamide

  • Molecular FormulaC26H32N4O4S
  • Average mass496.622 Da
  • Monoisotopic mass496.214417 Da
  • ChemSpider ID1274948

More details:

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

4-(4-tert-Butylphenoxy)-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}butanamide
Butanamide, 4-[4-(1,1-dimethylethyl)phenoxy]-N-[4-[[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-4-[4-(2-methyl-2-propanyl)phenoxy]butanamid [German] [ACD/IUPAC Name]
N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-4-[4-(2-methyl-2-propanyl)phenoxy]butanamide [ACD/IUPAC Name]
N-{4-[(4,6-Diméthyl-2-pyrimidinyl)sulfamoyl]phényl}-4-[4-(2-méthyl-2-propanyl)phénoxy]butanamide [French] [ACD/IUPAC Name]
4-(4-tert-butylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
4-[4-(tert-butyl)phenoxy]-N-(4-{[(4,6-dimethylpyrimidin-2-yl)amino]sulfonyl}phenyl)butanamide
453586-17-9 [RN]

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

ZINC01773553 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.598
Molar Refractivity: 136.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3342.47
ACD/KOC (pH 5.5): 11547.39
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1652.31
ACD/KOC (pH 7.4): 5708.31
Polar Surface Area: 119 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 398.7±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-016  (Modified Grain method)
    Subcooled liquid VP: 4.97E-013 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):  0.01209
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060602 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]:  2.443E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -12.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7786
   Biowin2 (Non-Linear Model)     :   0.5811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6275  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0695
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6512
 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):  6.63E-011 Pa (4.97E-013 mm Hg)
  Log Koa (Koawin est  ): 17.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E+004 
       Octanol/air (Koa) model:  1.99E+005 
   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 =  84.1378 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.525 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    :  1.81E+005
      Log Koc:  5.258 

 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 = 3.623 (BCF = 4193)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+011  hours   (4.42E+009 days)
    Half-Life from Model Lake : 1.157E+012  hours   (4.822E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.0124          3.05         1000       
   Water     2.24            4.32e+003    1000       
   Soil      59.9            8.64e+003    1000       
   Sediment  37.9            3.89e+004    0          
     Persistence Time: 8.5e+003 hr

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