ChemSpider 2D Image | N-Cyclohexyl-5-isopropyl-4-methoxy-2-methylbenzenesulfonamide | C17H27NO3S

N-Cyclohexyl-5-isopropyl-4-methoxy-2-methylbenzenesulfonamide

  • Molecular FormulaC17H27NO3S
  • Average mass325.466 Da
  • Monoisotopic mass325.171173 Da
  • ChemSpider ID740872

More details:

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

Benzenesulfonamide, N-cyclohexyl-4-methoxy-2-methyl-5-(1-methylethyl)- [ACD/Index Name]
N-Cyclohexyl-5-isopropyl-4-methoxy-2-methylbenzenesulfonamide [ACD/IUPAC Name]
N-Cyclohexyl-5-isopropyl-4-méthoxy-2-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-5-isopropyl-4-methoxy-2-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
540515-72-8 [RN]
AC1LI2OT
AGN-PC-0JWYPH
AKOS003292863
cyclohexyl{[4-methoxy-2-methyl-5-(methylethyl)phenyl]sulfonyl}amine
MCULE-2793316145
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/42479787 [DBID]
ZINC00381974 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 464.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.9±31.5 °C
    Index of Refraction: 1.543
    Molar Refractivity: 89.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.35
    ACD/LogD (pH 5.5): 4.63
    ACD/BCF (pH 5.5): 1951.72
    ACD/KOC (pH 5.5): 7886.37
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1951.69
    ACD/KOC (pH 7.4): 7886.29
    Polar Surface Area: 64 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 44.1±5.0 dyne/cm
    Molar Volume: 284.8±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-008  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  0.3212
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.773E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -5.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8338
   Biowin2 (Non-Linear Model)     :   0.8569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0996
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4292
 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):  0.000225 Pa (1.69E-006 mm Hg)
  Log Koa (Koawin est  ): 10.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0133 
       Octanol/air (Koa) model:  0.00435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.325 
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  0.258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.0442 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.42 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5757
      Log Koc:  3.760 

 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 = 3.296 (BCF = 1978)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4938  hours   (205.7 days)
    Half-Life from Model Lake : 5.402E+004  hours   (2251 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.119           4.93         1000       
   Water     9.56            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  32.8            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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