ChemSpider 2D Image | N-(4-tert-Butylsulfamoyl-phenyl)-acetamide | C12H18N2O3S

N-(4-tert-Butylsulfamoyl-phenyl)-acetamide

  • Molecular FormulaC12H18N2O3S
  • Average mass270.348 Da
  • Monoisotopic mass270.103821 Da
  • ChemSpider ID581564

More details:

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

Acetamide, N-[4-[[(1,1-dimethylethyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
MFCD00577451 [MDL number]
N-(4-tert-Butylsulfamoyl-phenyl)-acetamide
N-{4-[(2-Methyl-2-propanyl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(2-Methyl-2-propanyl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(2-Méthyl-2-propanyl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
294885-56-6 [RN]
4-(tert-butylsulfamoyl)acetanilide
4'-(tert-Butylsulfamoyl)acetanilide
AC1LDJUY
More...

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

8621925 [DBID]
AG-690/09160033 [DBID]
BAS 02180012 [DBID]
BIM-0015207.P001 [DBID]
CBMicro_015109 [DBID]
EU-0078324 [DBID]
ZINC00028409 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H60956
      36/37/38 Alfa Aesar H60956
      H315-H319-H335 Alfa Aesar H60956
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H60956
      Warning Alfa Aesar H60956

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: 1.548
Molar Refractivity: 70.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.78
ACD/KOC (pH 5.5): 151.20
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.78
ACD/KOC (pH 7.4): 151.20
Polar Surface Area: 84 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 222.7±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-008  (Modified Grain method)
    Subcooled liquid VP: 6.67E-007 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):  352.7
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2306.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.372E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -9.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6451
   Biowin2 (Non-Linear Model)     :   0.5344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1366
   Biowin6 (MITI Non-Linear Model):   0.0312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7660
 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):  8.89E-005 Pa (6.67E-007 mm Hg)
  Log Koa (Koawin est  ): 12.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0337 
       Octanol/air (Koa) model:  0.248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.549 
       Mackay model           :  0.73 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2584 E-12 cm3/molecule-sec
      Half-Life =     3.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.9
      Log Koc:  2.318 

 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 = 0.844 (BCF = 6.981)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.882E+008  hours   (1.617E+007 days)
    Half-Life from Model Lake : 4.235E+009  hours   (1.764E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       6.32e-005       78.8         1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

Click to predict properties on the Chemicalize site


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