ChemSpider 2D Image | N-[4-(2-Pyrimidinylsulfamoyl)phenyl]-2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]acetamide | C26H32N4O4S

N-[4-(2-Pyrimidinylsulfamoyl)phenyl]-2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]acetamide

  • Molecular FormulaC26H32N4O4S
  • Average mass496.622 Da
  • Monoisotopic mass496.214417 Da
  • ChemSpider ID999922

More details:






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

Acetamide, N-[4-[(2-pyrimidinylamino)sulfonyl]phenyl]-2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]- [ACD/Index Name]
N-[4-(2-Pyrimidinylsulfamoyl)phenyl]-2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-[4-(2-Pyrimidinylsulfamoyl)phenyl]-2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-[4-(2-Pyrimidinylsulfamoyl)phényl]-2-[4-(2,4,4-triméthyl-2-pentanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
N-[4-(Pyrimidin-2-ylsulfamoyl)phenyl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

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

NCGC00098910-01 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 136.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4029.98
ACD/KOC (pH 5.5): 12560.08
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 321.05
ACD/KOC (pH 7.4): 1000.60
Polar Surface Area: 119 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 399.2±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-015  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.007196
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.807E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -11.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4853
   Biowin2 (Non-Linear Model)     :   0.0724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5651  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1069  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1170
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6178
 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):  1.35E-010 Pa (1.01E-012 mm Hg)
  Log Koa (Koawin est  ): 17.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+004 
       Octanol/air (Koa) model:  3.61E+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 =  40.0066 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.208 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    :  1.64E+005
      Log Koc:  5.215 

 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 = 3.826 (BCF = 6695)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+010  hours   (4.315E+008 days)
    Half-Life from Model Lake :  1.13E+011  hours   (4.707E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.0222          6.42         1000       
   Water     1.67            4.32e+003    1000       
   Soil      53.8            8.64e+003    1000       
   Sediment  44.5            3.89e+004    0          
     Persistence Time: 9.47e+003 hr




                    

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