ChemSpider 2D Image | Ethyl 4-({4-[(2,4-dimethoxyphenyl)carbamoyl]-1-piperidinyl}sulfonyl)benzoate | C23H28N2O7S

Ethyl 4-({4-[(2,4-dimethoxyphenyl)carbamoyl]-1-piperidinyl}sulfonyl)benzoate

  • Molecular FormulaC23H28N2O7S
  • Average mass476.543 Da
  • Monoisotopic mass476.161713 Da
  • ChemSpider ID4041938

More details:

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

4-({4-[(2,4-Diméthoxyphényl)carbamoyl]-1-pipéridinyl}sulfonyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-[[(2,4-dimethoxyphenyl)amino]carbonyl]-1-piperidinyl]sulfonyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-({4-[(2,4-dimethoxyphenyl)carbamoyl]-1-piperidinyl}sulfonyl)benzoate [ACD/IUPAC Name]
Ethyl-4-({4-[(2,4-dimethoxyphenyl)carbamoyl]-1-piperidinyl}sulfonyl)benzoat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 295.93
ACD/KOC (pH 5.5): 2043.58
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 296.15
ACD/KOC (pH 7.4): 2045.07
Polar Surface Area: 120 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 365.8±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-015  (Modified Grain method)
    Subcooled liquid VP: 4.64E-012 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):  2.386
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.821E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -15.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1688
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1158  (months      )
   Biowin4 (Primary Survey Model) :   3.7488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3548
   Biowin6 (MITI Non-Linear Model):   0.0427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5252
 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):  6.19E-010 Pa (4.64E-012 mm Hg)
  Log Koa (Koawin est  ): 18.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E+003 
       Octanol/air (Koa) model:  1.37E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.0481 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4890
      Log Koc:  3.689 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.750E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.168  days   
  Kb Half-Life at pH 7:      91.682  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.669 (BCF = 46.63)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.425E+014  hours   (1.011E+013 days)
    Half-Life from Model Lake : 2.646E+015  hours   (1.102E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       1.02e-005       1.6          1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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