ChemSpider 2D Image | 3,5-Di-tert-butyl-N-(4,5-dichloro-2-sulfamoylphenyl)-4-hydroxybenzamide | C21H26Cl2N2O4S

3,5-Di-tert-butyl-N-(4,5-dichloro-2-sulfamoylphenyl)-4-hydroxybenzamide

  • Molecular FormulaC21H26Cl2N2O4S
  • Average mass473.413 Da
  • Monoisotopic mass472.099030 Da
  • ChemSpider ID2291494

More details:

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

3,5-Di-tert-butyl-N-(4,5-dichloro-2-sulfamoylphenyl)-4-hydroxybenzamide
Benzamide, N-[2-(aminosulfonyl)-4,5-dichlorophenyl]-3,5-bis(1,1-dimethylethyl)-4-hydroxy- [ACD/Index Name]
N-(4,5-Dichlor-2-sulfamoylphenyl)-4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-(4,5-Dichloro-2-sulfamoylphenyl)-4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-(4,5-Dichloro-2-sulfamoylphényl)-4-hydroxy-3,5-bis(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
150457-38-8 [RN]
3,5-Bdhdsb
3,5-bis(1,1-dimethylethyl)-4-hydroxy-N-(4,5-dichloro-2-sulfamoylphenyl)benzamide
BENZAMIDE, N-(2-(AMINOSULFONYL)-4,5-DICHLOROPHENYL)-3,5-BIS(1,1-DIMETH YLETHYL)-4-HYDROXY-
Benzamide, N-(2-(aminosulfonyl)-4,5-dichlorophenyl)-3,5-bis(1,1-dimethylethyl)-4-hydroxy-

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: 1.599
Molar Refractivity: 120.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.73
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 24374.21
ACD/KOC (pH 5.5): 48041.63
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 22465.73
ACD/KOC (pH 7.4): 44280.02
Polar Surface Area: 118 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 353.0±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-015  (Modified Grain method)
    Subcooled liquid VP: 6.53E-013 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):  0.2198
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.259E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -14.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1154
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3177  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7723  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3225
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9832
 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):  8.71E-011 Pa (6.53E-013 mm Hg)
  Log Koa (Koawin est  ): 19.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+004 
       Octanol/air (Koa) model:  1.61E+007 
   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 =   4.4352 E-12 cm3/molecule-sec
      Half-Life =     2.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.940 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    :  7.664E+004
      Log Koc:  4.884 

 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 = 2.694 (BCF = 493.8)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.49E+013  hours   (1.454E+012 days)
    Half-Life from Model Lake : 3.807E+014  hours   (1.586E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.000139        57.9         1000       
   Water     2.92            4.32e+003    1000       
   Soil      83.2            8.64e+003    1000       
   Sediment  13.9            3.89e+004    0          
     Persistence Time: 9.44e+003 hr

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