ChemSpider 2D Image | N-{2-[(4-Fluorophenyl)sulfonyl]-2-(2-furyl)ethyl}-N'-[2-(4-methoxyphenyl)ethyl]ethanediamide | C23H23FN2O6S

N-{2-[(4-Fluorophenyl)sulfonyl]-2-(2-furyl)ethyl}-N'-[2-(4-methoxyphenyl)ethyl]ethanediamide

  • Molecular FormulaC23H23FN2O6S
  • Average mass474.502 Da
  • Monoisotopic mass474.126099 Da
  • ChemSpider ID13160757

More details:

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

Ethanediamide, N1-[2-[(4-fluorophenyl)sulfonyl]-2-(2-furanyl)ethyl]-N2-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
N-{2-[(4-Fluorophenyl)sulfonyl]-2-(2-furyl)ethyl}-N'-[2-(4-methoxyphenyl)ethyl]ethanediamide [ACD/IUPAC Name]
N-{2-[(4-Fluorophényl)sulfonyl]-2-(2-furyl)éthyl}-N'-[2-(4-méthoxyphényl)éthyl]éthanediamide [French] [ACD/IUPAC Name]
N-{2-[(4-Fluorphenyl)sulfonyl]-2-(2-furyl)ethyl}-N'-[2-(4-methoxyphenyl)ethyl]ethandiamid [German] [ACD/IUPAC Name]
896312-02-0 [RN]
N-[2-(4-fluorobenzenesulfonyl)-2-(furan-2-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]ethanediamide
N-[2-[(4-fluorophenyl)sulfonyl]-2-(2-furyl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]ethanediamide
N1-(2-((4-fluorophenyl)sulfonyl)-2-(furan-2-yl)ethyl)-N2-(4-methoxyphenethyl)oxalamide

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: 1.579
Molar Refractivity: 119.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.61
ACD/KOC (pH 5.5): 569.27
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.60
ACD/KOC (pH 7.4): 569.16
Polar Surface Area: 123 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 358.8±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-016  (Modified Grain method)
    Subcooled liquid VP: 2.58E-013 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):  14.06
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  987.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.015E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -16.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3185
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5022  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1095
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2877
 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):  3.44E-011 Pa (2.58E-013 mm Hg)
  Log Koa (Koawin est  ): 18.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+004 
       Octanol/air (Koa) model:  9.04E+005 
   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 = 163.8169 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.522E+004
      Log Koc:  4.742 

 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 = 0.986 (BCF = 9.683)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.238E+015  hours   (5.159E+013 days)
    Half-Life from Model Lake : 1.351E+016  hours   (5.628E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       3.12e-005       1.57         1000       
   Water     18.5            4.32e+003    1000       
   Soil      81.4            8.64e+003    1000       
   Sediment  0.0972          3.89e+004    0          
     Persistence Time: 3.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement