ChemSpider 2D Image | 4-Bromo-N-cyclohexylbenzenesulfonamide | C12H16BrNO2S

4-Bromo-N-cyclohexylbenzenesulfonamide

  • Molecular FormulaC12H16BrNO2S
  • Average mass318.230 Da
  • Monoisotopic mass317.008514 Da
  • ChemSpider ID690039

More details:

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

4-Brom-N-cyclohexylbenzolsulfonamid [German] [ACD/IUPAC Name]
4-Bromo-N-cyclohexylbenzenesulfonamide [ACD/IUPAC Name]
4-Bromo-N-cyclohexyl-benzenesulfonamide
4-Bromo-N-cyclohexylbenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-bromo-N-cyclohexyl- [ACD/Index Name]
[(4-bromophenyl)sulfonyl]cyclohexylamine
[7454-76-4] [RN]
4-bromo-N-cyclohexylbenzene-1-sulfonamide
4-BROMO-N-CYCLOHEXYLBENZENESULPHONAMIDE
6-Methoxy-3-pyridineacetic Acid
More...

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

BAS 01358554 [DBID]
BIM-0004888.P001 [DBID]
CBMicro_005084 [DBID]
CCRIS 4693 [DBID]
MLS000104520 [DBID]
SMR000054455 [DBID]
ZINC00288608 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H56676
      36/37/38 Alfa Aesar H56676
      H315-H319-H335 Alfa Aesar H56676
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H56676
      Warning Alfa Aesar H56676

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

Density: 1.5±0.1 g/cm3
Boiling Point: 413.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 204.0±29.3 °C
Index of Refraction: 1.605
Molar Refractivity: 72.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 272.62
ACD/KOC (pH 5.5): 1927.41
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 272.59
ACD/KOC (pH 7.4): 1927.25
Polar Surface Area: 55 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 210.9±5.0 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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  3.712
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.971E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -4.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4857
   Biowin2 (Non-Linear Model)     :   0.0396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2351  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0761
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1063
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 8.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  8.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.00711 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6234 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1571
      Log Koc:  3.196 

 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 = 2.377 (BCF = 238.1)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1558  hours   (64.93 days)
    Half-Life from Model Lake : 1.715E+004  hours   (714.6 days)

 Removal In Wastewater Treatment:
    Total removal:              30.09  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.267           7.41         1000       
   Water     16.5            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  3.9             8.1e+003     0          
     Persistence Time: 1.14e+003 hr

Click to predict properties on the Chemicalize site


Advertisement