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Search term: UZLBQBZBGWLDDC-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4-Bromo-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide | C13H9BrF3NO2S

4-Bromo-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

  • Molecular FormulaC13H9BrF3NO2S
  • Average mass380.180 Da
  • Monoisotopic mass378.948944 Da
  • ChemSpider ID1154347

More details:

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

4-Brom-N-[3-(trifluormethyl)phenyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Bromo-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide [ACD/IUPAC Name]
4-Bromo-N-[3-(trifluorométhyl)phényl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-bromo-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
349404-65-5 [RN]
4-Bromo-N-(3-trifluoromethyl-phenyl)-benzenesulfonamide
4-BROMO-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZENE-1-SULFONAMIDE
MFCD00417404 [MDL number]

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

ZINC01232424 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H56022
      36/37/38 Alfa Aesar H56022
      H315-H319-H335 Alfa Aesar H56022
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H56022
      Warning Alfa Aesar H56022

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

Density: 1.7±0.1 g/cm3
Boiling Point: 415.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.1±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 76.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1673.59
ACD/KOC (pH 5.5): 6990.89
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 445.45
ACD/KOC (pH 7.4): 1860.73
Polar Surface Area: 55 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 228.2±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-007  (Modified Grain method)
    Subcooled liquid VP: 5.12E-006 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):  0.5998
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.092311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.693E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -4.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0642
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7101  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8713  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1342
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.000683 Pa (5.12E-006 mm Hg)
  Log Koa (Koawin est  ): 8.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00439 
       Octanol/air (Koa) model:  0.00023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  0.0181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7178 E-12 cm3/molecule-sec
      Half-Life =     1.592 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.244E+004
      Log Koc:  4.095 

 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 = 2.754 (BCF = 566.9)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1417  hours   (59.02 days)
    Half-Life from Model Lake : 1.562E+004  hours   (650.7 days)

 Removal In Wastewater Treatment:
    Total removal:              55.51  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.165           38.2         1000       
   Water     5.07            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  7.54            3.89e+004    0          
     Persistence Time: 5.61e+003 hr

Click to predict properties on the Chemicalize site


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