ChemSpider 2D Image | N-Cyclohexyl-N-ethyl-5-methoxy-2,4-dimethylbenzenesulfonamide | C17H27NO3S

N-Cyclohexyl-N-ethyl-5-methoxy-2,4-dimethylbenzenesulfonamide

  • Molecular FormulaC17H27NO3S
  • Average mass325.466 Da
  • Monoisotopic mass325.171173 Da
  • ChemSpider ID742747

More details:

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

Benzenesulfonamide, N-cyclohexyl-N-ethyl-5-methoxy-2,4-dimethyl- [ACD/Index Name]
N-Cyclohexyl-N-ethyl-5-methoxy-2,4-dimethylbenzenesulfonamide [ACD/IUPAC Name]
N-Cyclohexyl-N-éthyl-5-méthoxy-2,4-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-N-ethyl-5-methoxy-2,4-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
667892-72-0 [RN]
AC1LI6RC
AGN-PC-0JWZWD
AKOS025118804
JKCJYGLDWBKJDM-UHFFFAOYSA-N
MCULE-6725674153
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/41946617 [DBID]
ZINC00384552 [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: 451.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 227.0±31.5 °C
    Index of Refraction: 1.549
    Molar Refractivity: 90.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2412.07
    ACD/KOC (pH 5.5): 9177.22
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2412.07
    ACD/KOC (pH 7.4): 9177.22
    Polar Surface Area: 55 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 45.2±5.0 dyne/cm
    Molar Volume: 283.0±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-008  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  0.4821
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.733E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -4.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.819
      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)    :   0.1998
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6141
 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):  0.000275 Pa (2.06E-006 mm Hg)
  Log Koa (Koawin est  ): 9.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.00162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.283 
       Mackay model           :  0.466 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2248 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4683
      Log Koc:  3.670 

 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 = 3.137 (BCF = 1372)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2986  hours   (124.4 days)
    Half-Life from Model Lake : 3.272E+004  hours   (1363 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.138           5.01         1000       
   Water     11.4            900          1000       
   Soil      63.5            1.8e+003     1000       
   Sediment  25              8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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