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Search term: SUCYUOUAORWETH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-Methyl-N-[(1,3,3-trimethyl-5-{[(4-methylphenyl)sulfonyl]amino}cyclohexyl)methyl]benzenesulfonamide | C24H34N2O4S2

4-Methyl-N-[(1,3,3-trimethyl-5-{[(4-methylphenyl)sulfonyl]amino}cyclohexyl)methyl]benzenesulfonamide

  • Molecular FormulaC24H34N2O4S2
  • Average mass478.668 Da
  • Monoisotopic mass478.195984 Da
  • ChemSpider ID3717228

More details:

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

4-Methyl-N-[(1,3,3-trimethyl-5-{[(4-methylphenyl)sulfonyl]amino}cyclohexyl)methyl]benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-[(1,3,3-triméthyl-5-{[(4-méthylphényl)sulfonyl]amino}cyclohexyl)méthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-[(1,3,3-trimethyl-5-{[(4-methylphenyl)sulfonyl]amino}cyclohexyl)methyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methyl-N-[[1,3,3-trimethyl-5-[[(4-methylphenyl)sulfonyl]amino]cyclohexyl]methyl]- [ACD/Index Name]
[(4-methylphenyl)sulfonyl][(1,3,3-trimethyl-5-{[(4-methylphenyl)sulfonyl]amino}cyclohexyl)methyl]amine
MFCD02607362

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

Density: 1.3±0.1 g/cm3
Boiling Point: 603.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.5±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 129.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6270.69
ACD/KOC (pH 5.5): 18184.86
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6270.12
ACD/KOC (pH 7.4): 18183.20
Polar Surface Area: 109 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 380.9±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-013  (Modified Grain method)
    Subcooled liquid VP: 5.84E-011 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):  0.008188
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -8.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2611
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5674  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7132  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3057
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8727
 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):  7.79E-009 Pa (5.84E-011 mm Hg)
  Log Koa (Koawin est  ): 14.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  385 
       Octanol/air (Koa) model:  66.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1693 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.922E+005
      Log Koc:  5.692 

 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 = 3.879 (BCF = 7562)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.597E+007  hours   (6.655E+005 days)
    Half-Life from Model Lake : 1.742E+008  hours   (7.26E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.0217          5.68         1000       
   Water     1.58            4.32e+003    1000       
   Soil      51.5            8.64e+003    1000       
   Sediment  46.9            3.89e+004    0          
     Persistence Time: 9.44e+003 hr

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