ChemSpider 2D Image | N-[4-(Diethylsulfamoyl)phenyl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide | C22H30N2O4S

N-[4-(Diethylsulfamoyl)phenyl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide

  • Molecular FormulaC22H30N2O4S
  • Average mass418.550 Da
  • Monoisotopic mass418.192627 Da
  • ChemSpider ID1626509

More details:

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

Acetamide, N-[4-[(diethylamino)sulfonyl]phenyl]-2-[4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
N-[4-(Diethylsulfamoyl)phenyl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-[4-(Diethylsulfamoyl)phenyl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-[4-(Diéthylsulfamoyl)phényl]-2-[4-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
2-(4-tert-Butyl-phenoxy)-N-(4-diethylsulfamoyl-phenyl)-acetamide
2-(4-tert-butylphenoxy)-N-[4-(diethylsulfamoyl)phenyl]acetamide
2-(4-tert-butylphenoxy)-N-{4-[(diethylamino)sulfonyl]phenyl}acetamide
2-[4-(tert-butyl)phenoxy]-N-{4-[(diethylamino)sulfonyl]phenyl}acetamide
494830-46-5 [RN]
AC1M2VUQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41104257 [DBID]
ZINC02816696 [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: 1.565
    Molar Refractivity: 116.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1597.20
    ACD/KOC (pH 5.5): 6832.25
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1597.20
    ACD/KOC (pH 7.4): 6832.22
    Polar Surface Area: 84 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 356.1±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-012  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  0.04959
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -10.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7064
   Biowin2 (Non-Linear Model)     :   0.5699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9498  (months      )
   Biowin4 (Primary Survey Model) :   3.3730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0725
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9713
 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):  3.93E-008 Pa (2.95E-010 mm Hg)
  Log Koa (Koawin est  ): 16.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76.3 
       Octanol/air (Koa) model:  5.46E+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 =  50.9341 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.520 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    :  2.889E+004
      Log Koc:  4.461 

 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 = 3.515 (BCF = 3277)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.686E+009  hours   (1.536E+008 days)
    Half-Life from Model Lake : 4.021E+010  hours   (1.675E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.00485         5.04         1000       
   Water     4.26            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  34.5            1.3e+004     0          
     Persistence Time: 4.11e+003 hr

    Click to predict properties on the Chemicalize site


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