ChemSpider 2D Image | N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-4-(4-methylphenoxy)butanamide | C23H26N4O4S

N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-4-(4-methylphenoxy)butanamide

  • Molecular FormulaC23H26N4O4S
  • Average mass454.542 Da
  • Monoisotopic mass454.167480 Da
  • ChemSpider ID1274840

More details:

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

Butanamide, N-[4-[[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl]phenyl]-4-(4-methylphenoxy)- [ACD/Index Name]
N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-4-(4-methylphenoxy)butanamid [German] [ACD/IUPAC Name]
N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-4-(4-methylphenoxy)butanamide [ACD/IUPAC Name]
N-{4-[(4,6-Diméthyl-2-pyrimidinyl)sulfamoyl]phényl}-4-(4-méthylphénoxy)butanamide [French] [ACD/IUPAC Name]
N-{4-[(4,6-Dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-4-(4-methylphenoxy)butanamide
N-(4-{[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl}phenyl)-4-(4-methylphenoxy)butanamide
N-(4-{[(4,6-dimethylpyrimidin-2-yl)amino]sulfonyl}phenyl)-4-(4-methylphenoxy)butanamide
N-[4-(4,6-Dimethyl-pyrimidin-2-ylsulfamoyl)-phenyl]-4-p-tolyloxy-butyramide
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenoxy)butanamide

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

BAS 03310945 [DBID]
ChemDiv1_009569 [DBID]
ZINC01773414 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 475.33
ACD/KOC (pH 5.5): 2858.63
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 234.99
ACD/KOC (pH 7.4): 1413.20
Polar Surface Area: 119 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 348.3±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-015  (Modified Grain method)
    Subcooled liquid VP: 2.06E-012 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):  0.3264
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.691E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -12.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0372
   Biowin2 (Non-Linear Model)     :   0.9618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8578  (months      )
   Biowin4 (Primary Survey Model) :   3.2689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0283
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4500
 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):  2.75E-010 Pa (2.06E-012 mm Hg)
  Log Koa (Koawin est  ): 16.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+004 
       Octanol/air (Koa) model:  2.03E+004 
   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 =  84.3352 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.522 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    :  4.107E+004
      Log Koc:  4.614 

 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 = 2.574 (BCF = 374.7)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.373E+011  hours   (9.888E+009 days)
    Half-Life from Model Lake : 2.589E+012  hours   (1.079E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0164          3.04         1000       
   Water     9.08            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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