ChemSpider 2D Image | 1-[(2,5-Dimethoxyphenyl)sulfonyl]-N-(2-methoxyethyl)-3-piperidinecarboxamide | C17H26N2O6S

1-[(2,5-Dimethoxyphenyl)sulfonyl]-N-(2-methoxyethyl)-3-piperidinecarboxamide

  • Molecular FormulaC17H26N2O6S
  • Average mass386.463 Da
  • Monoisotopic mass386.151154 Da
  • ChemSpider ID4992822

More details:

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

1-[(2,5-Dimethoxyphenyl)sulfonyl]-N-(2-methoxyethyl)-3-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(2,5-Dimethoxyphenyl)sulfonyl]-N-(2-methoxyethyl)-3-piperidinecarboxamide [ACD/IUPAC Name]
1-[(2,5-Diméthoxyphényl)sulfonyl]-N-(2-méthoxyéthyl)-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
3-Piperidinecarboxamide, 1-[(2,5-dimethoxyphenyl)sulfonyl]-N-(2-methoxyethyl)- [ACD/Index Name]
1-(2,5-Dimethoxy-benzenesulfonyl)-piperidine-3-carboxylic acid (2-methoxy-ethyl)-amide
1-[(2,5-dimethoxyphenyl)sulfonyl]-N-(2-methoxyethyl)piperidine-3-carboxamide

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

ASN 12639368 [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: 1.536
Molar Refractivity: 97.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.73
ACD/KOC (pH 5.5): 105.91
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.73
ACD/KOC (pH 7.4): 105.91
Polar Surface Area: 103 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 312.2±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  949.3
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4433.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.971E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -14.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6902
   Biowin2 (Non-Linear Model)     :   0.7823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1660  (months      )
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2970
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5466
 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):  2.25E-007 Pa (1.69E-009 mm Hg)
  Log Koa (Koawin est  ): 15.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.3 
       Octanol/air (Koa) model:  773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0313 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.2
      Log Koc:  2.600 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.021E+013  hours   (1.259E+012 days)
    Half-Life from Model Lake : 3.296E+014  hours   (1.373E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.46e-007       3.02         1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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