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Search term: MF = 'C_{21}H_{23}N_{3}O_{3}S_{2}'

ChemSpider 2D Image | N-[4-({4-[4-(2-Methyl-2-propanyl)phenyl]-1,3-thiazol-2-yl}sulfamoyl)phenyl]acetamide | C21H23N3O3S2

N-[4-({4-[4-(2-Methyl-2-propanyl)phenyl]-1,3-thiazol-2-yl}sulfamoyl)phenyl]acetamide

  • Molecular FormulaC21H23N3O3S2
  • Average mass429.556 Da
  • Monoisotopic mass429.118073 Da
  • ChemSpider ID865735

More details:






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

Acetamide, N-[4-[[[4-[4-(1,1-dimethylethyl)phenyl]-2-thiazolyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-[4-({4-[4-(2-Methyl-2-propanyl)phenyl]-1,3-thiazol-2-yl}sulfamoyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-({4-[4-(2-Methyl-2-propanyl)phenyl]-1,3-thiazol-2-yl}sulfamoyl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-({4-[4-(2-Méthyl-2-propanyl)phényl]-1,3-thiazol-2-yl}sulfamoyl)phényl]acétamide [French] [ACD/IUPAC Name]
MFCD03397763
N-(4-{[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]sulfamoyl}phenyl)acetamide
N-[4-({[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino}sulfonyl)phenyl]acetamide
N-{4-[({4-[4-(tert-butyl)phenyl]-1,3-thiazol-2-yl}amino)sulfonyl]phenyl}acetamide
N-{4-[4-(4-tert-Butyl-phenyl)-thiazol-2-ylsulfamoyl]-phenyl}-acetamide

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

AK-968/41926840 [DBID]
MLS000578882 [DBID]
SMR000197869 [DBID]
ZINC00657193 [DBID]

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: 1.630
Molar Refractivity: 116.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 778.85
ACD/KOC (pH 5.5): 4044.92
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 212.76
ACD/KOC (pH 7.4): 1104.96
Polar Surface Area: 125 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 326.3±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-014  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  0.08629
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.926E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -14.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5693
   Biowin2 (Non-Linear Model)     :   0.1069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9836  (months      )
   Biowin4 (Primary Survey Model) :   3.2800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2959
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2432
 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):  9.79E-010 Pa (7.34E-012 mm Hg)
  Log Koa (Koawin est  ): 19.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+003 
       Octanol/air (Koa) model:  2.06E+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 =  11.3068 E-12 cm3/molecule-sec
      Half-Life =     0.946 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.352 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    :  2.168E+005
      Log Koc:  5.336 

 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 = 3.236 (BCF = 1724)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.227E+013  hours   (1.345E+012 days)
    Half-Life from Model Lake : 3.521E+014  hours   (1.467E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       3.36e-005       22.7         1000       
   Water     5.71            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  22.1            1.3e+004     0          
     Persistence Time: 3.64e+003 hr




                    

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