ChemSpider 2D Image | 5-Bromo-N-cyclohexyl-2-methoxy-4-methylbenzenesulfonamide | C14H20BrNO3S

5-Bromo-N-cyclohexyl-2-methoxy-4-methylbenzenesulfonamide

  • Molecular FormulaC14H20BrNO3S
  • Average mass362.283 Da
  • Monoisotopic mass361.034729 Da
  • ChemSpider ID21278360

More details:

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

5-Brom-N-cyclohexyl-2-methoxy-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
5-Bromo-N-cyclohexyl-2-methoxy-4-methylbenzenesulfonamide [ACD/IUPAC Name]
5-Bromo-N-cyclohexyl-2-méthoxy-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 5-bromo-N-cyclohexyl-2-methoxy-4-methyl- [ACD/Index Name]
1081317-40-9 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 475.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.2±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 83.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 754.04
ACD/KOC (pH 5.5): 3992.45
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 753.97
ACD/KOC (pH 7.4): 3992.09
Polar Surface Area: 64 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 248.7±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  0.5871
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.118E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -5.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6513
   Biowin2 (Non-Linear Model)     :   0.2713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1296  (months      )
   Biowin4 (Primary Survey Model) :   3.1801  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1657
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1887
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 10.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  0.00571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  0.314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7666 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1888
      Log Koc:  3.276 

 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 = 2.860 (BCF = 725.2)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.544E+004  hours   (1060 days)
    Half-Life from Model Lake : 2.777E+005  hours   (1.157E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.59  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       0.0923          6.62         1000       
   Water     9.73            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  12.7            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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