ChemSpider 2D Image | 3,5-Dimethyl-1-[(4-propoxyphenyl)sulfonyl]piperidine | C16H25NO3S

3,5-Dimethyl-1-[(4-propoxyphenyl)sulfonyl]piperidine

  • Molecular FormulaC16H25NO3S
  • Average mass311.440 Da
  • Monoisotopic mass311.155518 Da
  • ChemSpider ID2194067

More details:






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

3,5-Dimethyl-1-[(4-propoxyphenyl)sulfonyl]piperidin [German] [ACD/IUPAC Name]
3,5-Dimethyl-1-[(4-propoxyphenyl)sulfonyl]piperidine [ACD/IUPAC Name]
3,5-Diméthyl-1-[(4-propoxyphényl)sulfonyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 3,5-dimethyl-1-[(4-propoxyphenyl)sulfonyl]- [ACD/Index Name]
3,5-Dimethyl-1-(4-propoxy-benzenesulfonyl)-piperidine
3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine
433941-88-9 [RN]
c16h25no3s

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 428.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.7±29.3 °C
Index of Refraction: 1.518
Molar Refractivity: 85.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 711.54
ACD/KOC (pH 5.5): 3830.06
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 711.54
ACD/KOC (pH 7.4): 3830.06
Polar Surface Area: 55 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 281.8±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-007  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  2.209
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.358E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -4.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7312
   Biowin2 (Non-Linear Model)     :   0.6973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1978
   Biowin6 (MITI Non-Linear Model):   0.0358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1645
 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):  0.00056 Pa (4.2E-006 mm Hg)
  Log Koa (Koawin est  ): 9.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00536 
       Octanol/air (Koa) model:  0.000318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  0.0248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0273 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.294E+004
      Log Koc:  4.112 

 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 = 2.616 (BCF = 413.1)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2679  hours   (111.6 days)
    Half-Life from Model Lake : 2.937E+004  hours   (1224 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.198           5.83         1000       
   Water     15.4            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  7.47            8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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