ChemSpider 2D Image | 3,5-Di-tert-butyl-4-hydroxy-N-(2-sulfamoylphenyl)benzamide | C21H28N2O4S

3,5-Di-tert-butyl-4-hydroxy-N-(2-sulfamoylphenyl)benzamide

  • Molecular FormulaC21H28N2O4S
  • Average mass404.523 Da
  • Monoisotopic mass404.176971 Da
  • ChemSpider ID2291493

More details:






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

3,5-Di-tert-butyl-4-hydroxy-N-(2-sulfamoylphenyl)benzamide
4-Hydroxy-3,5-bis(2-methyl-2-propanyl)-N-(2-sulfamoylphenyl)benzamid [German] [ACD/IUPAC Name]
4-Hydroxy-3,5-bis(2-methyl-2-propanyl)-N-(2-sulfamoylphenyl)benzamide [ACD/IUPAC Name]
4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)-N-(2-sulfamoylphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[2-(aminosulfonyl)phenyl]-3,5-bis(1,1-dimethylethyl)-4-hydroxy- [ACD/Index Name]
150457-37-7 [RN]
3,5-bis-(1,1-dimethylethyl)-4-hydroxy-N-(2-sulfamoylphenyl)benzamide
3,5-BIS(TERT-BUTYL)-4-HYDROXY-N-(2-SULFAMOYLPHENYL)BENZAMIDE
3,5-Dhsb
Benzamide, N-(2-(aminosulfonyl)phenyl)-3,5-bis(1,1-dimethylethyl)-4-hydroxy-
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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: 1.589
Molar Refractivity: 110.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1671.93
ACD/KOC (pH 5.5): 7058.53
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1608.15
ACD/KOC (pH 7.4): 6789.26
Polar Surface Area: 118 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 329.1±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-014  (Modified Grain method)
    Subcooled liquid VP: 7.56E-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):  7.516
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.551E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -14.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5131
   Biowin2 (Non-Linear Model)     :   0.0703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8831  (months      )
   Biowin4 (Primary Survey Model) :   3.2023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1135
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3695
 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):  1.01E-009 Pa (7.56E-012 mm Hg)
  Log Koa (Koawin est  ): 18.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E+003 
       Octanol/air (Koa) model:  4.53E+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 =   6.5445 E-12 cm3/molecule-sec
      Half-Life =     1.634 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.862E+004
      Log Koc:  4.457 

 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 = 1.701 (BCF = 50.23)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.773E+013  hours   (7.389E+011 days)
    Half-Life from Model Lake : 1.935E+014  hours   (8.061E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       6.53e-005       39.2         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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