ChemSpider 2D Image | 2-(N-cyclohexyl-4-methylbenzenesulfonamido)-N-(3-hydroxypropyl)acetamide | C18H28N2O4S

2-(N-cyclohexyl-4-methylbenzenesulfonamido)-N-(3-hydroxypropyl)acetamide

  • Molecular FormulaC18H28N2O4S
  • Average mass368.491 Da
  • Monoisotopic mass368.176971 Da
  • ChemSpider ID1682138

More details:

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

2-(N-cyclohexyl-4-methylbenzenesulfonamido)-N-(3-hydroxypropyl)acetamide
Acetamide, 2-[cyclohexyl[(4-methylphenyl)sulfonyl]amino]-N-(3-hydroxypropyl)- [ACD/Index Name]
N2-Cyclohexyl-N-(3-hydroxypropyl)-N2-[(4-methylphenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
N2-Cyclohexyl-N-(3-hydroxypropyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N2-Cyclohexyl-N-(3-hydroxypropyl)-N2-[(4-méthylphényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
2-(N-CYCLOHEXYL4-METHYLBENZENESULFONAMIDO)-N-(3-HYDROXYPROPYL)ACETAMIDE
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-hydroxypropyl)acetamide
2-[Cyclohexyl-(toluene-4-sulfonyl)-amino]-N-(3-hydroxy-propyl)-acetamide
431067-42-4 [RN]
N2-cyclohexyl-N1-(3-hydroxypropyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide

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

ZINC02898865 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.579
    Molar Refractivity: 98.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 28.96
    ACD/KOC (pH 5.5): 387.21
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 28.96
    ACD/KOC (pH 7.4): 387.21
    Polar Surface Area: 95 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 55.6±5.0 dyne/cm
    Molar Volume: 295.8±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-015  (Modified Grain method)
    Subcooled liquid VP: 1.97E-012 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):  125.1
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2398.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.360E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -13.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9957
   Biowin2 (Non-Linear Model)     :   0.8968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2867
   Biowin6 (MITI Non-Linear Model):   0.0652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8092
 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):  2.63E-010 Pa (1.97E-012 mm Hg)
  Log Koa (Koawin est  ): 14.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+004 
       Octanol/air (Koa) model:  243 
   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 =  57.8840 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.217 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    :  472.9
      Log Koc:  2.675 

 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 = 0.077 (BCF = 1.193)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.422E+011  hours   (2.676E+010 days)
    Half-Life from Model Lake : 7.006E+012  hours   (2.919E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0122          4.44         1000       
   Water     26.2            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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