ChemSpider 2D Image | 1-[(2,5-Diethoxyphenyl)sulfonyl]-2-methylpiperidine | C16H25NO4S

1-[(2,5-Diethoxyphenyl)sulfonyl]-2-methylpiperidine

  • Molecular FormulaC16H25NO4S
  • Average mass327.439 Da
  • Monoisotopic mass327.150421 Da
  • ChemSpider ID566855

More details:

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

1-(2,5-Diethoxy-benzenesulfonyl)-2-methyl-piperidine
1-[(2,5-Diethoxyphenyl)sulfonyl]-2-methylpiperidin [German] [ACD/IUPAC Name]
1-[(2,5-Diethoxyphenyl)sulfonyl]-2-methylpiperidine [ACD/IUPAC Name]
1-[(2,5-Diéthoxyphényl)sulfonyl]-2-méthylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[(2,5-diethoxyphenyl)sulfonyl]-2-methyl- [ACD/Index Name]
1-(2,5-DIETHOXYPHENYL)SULFONYL-2-METHYLPIPERIDINE

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

A2156/0090585 [DBID]
BAS 01178052 [DBID]
MLS000073788 [DBID]
SMR000010141 [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: 471.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.2±31.5 °C
Index of Refraction: 1.522
Molar Refractivity: 87.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 394.44
ACD/KOC (pH 5.5): 2510.76
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 394.44
ACD/KOC (pH 7.4): 2510.76
Polar Surface Area: 64 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 285.8±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-008  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  3.444
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.418E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -6.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8555
   Biowin2 (Non-Linear Model)     :   0.9456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3445
   Biowin6 (MITI Non-Linear Model):   0.1009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2785
 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):  0.000235 Pa (1.76E-006 mm Hg)
  Log Koa (Koawin est  ): 10.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.00326 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.316 
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  0.207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6058 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5925
      Log Koc:  3.773 

 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 = 2.357 (BCF = 227.4)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.16E+004  hours   (2567 days)
    Half-Life from Model Lake : 6.721E+005  hours   (2.801E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.0922          4.79         1000       
   Water     13.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  3.05            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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