ChemSpider 2D Image | N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]-4-methylbenzenesulfonamide | C20H33NO3S

N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]-4-methylbenzenesulfonamide

  • Molecular FormulaC20H33NO3S
  • Average mass367.546 Da
  • Monoisotopic mass367.218109 Da
  • ChemSpider ID3060883

More details:

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

Benzenesulfonamide, 4-methyl-N-[4-methyl-3-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)pentyl]- [ACD/Index Name]
N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[3-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-4-méthylpentyl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
840482-94-2 [RN]
N-[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl]-4-methylbenzenesulfonamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 472.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.7±29.3 °C
    Index of Refraction: 1.506
    Molar Refractivity: 103.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3781.81
    ACD/KOC (pH 5.5): 12662.27
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3781.61
    ACD/KOC (pH 7.4): 12661.61
    Polar Surface Area: 64 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 349.2±3.0 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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-008  (Modified Grain method)
    Subcooled liquid VP: 5.12E-007 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):  0.08386
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.151E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -6.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0959
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0913  (months      )
   Biowin4 (Primary Survey Model) :   3.0857  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1671
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4275
 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):  6.83E-005 Pa (5.12E-007 mm Hg)
  Log Koa (Koawin est  ): 11.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0439 
       Octanol/air (Koa) model:  0.152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.613 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2638 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.206E+004
      Log Koc:  4.506 

 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 = 3.594 (BCF = 3923)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.483E+004  hours   (3118 days)
    Half-Life from Model Lake : 8.165E+005  hours   (3.402E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.0489          6.54         1000       
   Water     4.37            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  43.5            1.3e+004     0          
     Persistence Time: 3.59e+003 hr

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