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Search term: MF = 'C_{20}H_{28}N_{4}O_{3}S'
ChemSpider 2D Image | N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-2-ethylhexanamide | C20H28N4O3S

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

  • Molecular FormulaC20H28N4O3S
  • Average mass404.526 Da
  • Monoisotopic mass404.188202 Da
  • ChemSpider ID2853823

More details:

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

Hexanamide, N-[4-[[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl]phenyl]-2-ethyl- [ACD/Index Name]
N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-2-ethylhexanamid [German] [ACD/IUPAC Name]
N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-2-ethylhexanamide [ACD/IUPAC Name]
N-{4-[(4,6-Diméthyl-2-pyrimidinyl)sulfamoyl]phényl}-2-éthylhexanamide [French] [ACD/IUPAC Name]
(2R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-ethylhexanamide
545432-16-4 [RN]
AC1MUI2P
AGN-PC-0K8OA6
AKOS003798387
MCULE-4218547983
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/42917851 [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: 1.578
    Molar Refractivity: 109.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1060.74
    ACD/KOC (pH 5.5): 5077.43
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 516.46
    ACD/KOC (pH 7.4): 2472.12
    Polar Surface Area: 109 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 330.0±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-013  (Modified Grain method)
    Subcooled liquid VP: 1.29E-010 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):  0.5494
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.885E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -9.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9829
   Biowin2 (Non-Linear Model)     :   0.9504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0929
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4912
 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):  1.72E-008 Pa (1.29E-010 mm Hg)
  Log Koa (Koawin est  ): 14.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  174 
       Octanol/air (Koa) model:  39.3 
   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 =  50.4405 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.545 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    :  1.633E+004
      Log Koc:  4.213 

 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 = 2.652 (BCF = 449.1)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.443E+008  hours   (1.435E+007 days)
    Half-Life from Model Lake : 3.756E+009  hours   (1.565E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0973          5.09         1000       
   Water     13.1            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  6.97            8.1e+003     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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