ChemSpider 2D Image | 3-Ethoxy-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}propanamide | C17H26N2O4S

3-Ethoxy-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}propanamide

  • Molecular FormulaC17H26N2O4S
  • Average mass354.464 Da
  • Monoisotopic mass354.161316 Da
  • ChemSpider ID2248206

More details:






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

3-Ethoxy-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}propanamid [German] [ACD/IUPAC Name]
3-Ethoxy-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}propanamide [ACD/IUPAC Name]
3-Éthoxy-N-{4-[(4-méthyl-1-pipéridinyl)sulfonyl]phényl}propanamide [French] [ACD/IUPAC Name]
Propanamide, 3-ethoxy-N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]- [ACD/Index Name]
3-ethoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]propanamide
3-ETHOXY-N-[4-(4-METHYLPIPERIDIN-1-YLSULFONYL)PHENYL]PROPANAMIDE
3-Ethoxy-N-[4-(4-methyl-piperidine-1-sulfonyl)-phenyl]-propionamide
3-ethoxy-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}propanamide
3-ethoxy-N-{4-[(4-methylpiperidyl)sulfonyl]phenyl}propanamide
MFCD06154892

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

ZINC04740558 [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: 1.552
Molar Refractivity: 93.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.76
ACD/KOC (pH 5.5): 528.85
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.76
ACD/KOC (pH 7.4): 528.85
Polar Surface Area: 84 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 293.7±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-011  (Modified Grain method)
    Subcooled liquid VP: 7.01E-009 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):  21.47
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -11.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4416
   Biowin2 (Non-Linear Model)     :   0.0594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0590
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8925
 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):  9.35E-007 Pa (7.01E-009 mm Hg)
  Log Koa (Koawin est  ): 14.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  64.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7961 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  501.2
      Log Koc:  2.700 

 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 = 1.494 (BCF = 31.19)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.673E+010  hours   (6.97E+008 days)
    Half-Life from Model Lake : 1.825E+011  hours   (7.603E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       9.63e-005       4.22         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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