ChemSpider 2D Image | 4-Bromo-N,N-diisopropylbenzenesulfonamide | C12H18BrNO2S

4-Bromo-N,N-diisopropylbenzenesulfonamide

  • Molecular FormulaC12H18BrNO2S
  • Average mass320.246 Da
  • Monoisotopic mass319.024139 Da
  • ChemSpider ID3714546

More details:

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

4-Brom-N,N-diisopropylbenzolsulfonamid [German] [ACD/IUPAC Name]
4-Bromo-N,N-diisopropylbenzenesulfonamide [ACD/IUPAC Name]
4-Bromo-N,N-diisopropylbenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-bromo-N,N-bis(1-methylethyl)- [ACD/Index Name]
183241-47-6 [RN]
4-bromo-N,N-bis(propan-2-yl)benzene-1-sulfonamide
4-bromo-N,N-di(propan-2-yl)benzenesulfonamide
MFCD00594815 [MDL number]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H56773
      36/37/38 Alfa Aesar H56773
      H315-H319-H335 Alfa Aesar H56773
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H56773
      Warning Alfa Aesar H56773

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 372.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 179.1±28.4 °C
Index of Refraction: 1.542
Molar Refractivity: 74.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 306.55
ACD/KOC (pH 5.5): 2096.24
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 306.55
ACD/KOC (pH 7.4): 2096.24
Polar Surface Area: 46 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 237.9±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-006  (Modified Grain method)
    Subcooled liquid VP: 5.4E-005 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):  5.801
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.383 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.857E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -3.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4847
   Biowin2 (Non-Linear Model)     :   0.0385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3555  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2322  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1406
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1956
 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):  0.0072 Pa (5.4E-005 mm Hg)
  Log Koa (Koawin est  ): 7.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  1.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0148 
       Mackay model           :  0.0323 
       Octanol/air (Koa) model:  0.00107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0155 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4010
      Log Koc:  3.603 

 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 = 2.191 (BCF = 155.3)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      417.6  hours   (17.4 days)
    Half-Life from Model Lake :       4706  hours   (196.1 days)

 Removal In Wastewater Treatment:
    Total removal:              20.18  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.82  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.281           6.94         1000       
   Water     17.4            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.28            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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