ChemSpider 2D Image | N-{2-[(4-Chlorophenyl)sulfonyl]-2-(2-furyl)ethyl}-N'-(4-fluorobenzyl)ethanediamide | C21H18ClFN2O5S

N-{2-[(4-Chlorophenyl)sulfonyl]-2-(2-furyl)ethyl}-N'-(4-fluorobenzyl)ethanediamide

  • Molecular FormulaC21H18ClFN2O5S
  • Average mass464.894 Da
  • Monoisotopic mass464.060913 Da
  • ChemSpider ID18430001

More details:

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

Ethanediamide, N1-[2-[(4-chlorophenyl)sulfonyl]-2-(2-furanyl)ethyl]-N2-[(4-fluorophenyl)methyl]- [ACD/Index Name]
N-{2-[(4-Chlorophenyl)sulfonyl]-2-(2-furyl)ethyl}-N'-(4-fluorobenzyl)ethanediamide [ACD/IUPAC Name]
N-{2-[(4-Chlorophényl)sulfonyl]-2-(2-furyl)éthyl}-N'-(4-fluorobenzyl)éthanediamide [French] [ACD/IUPAC Name]
N-{2-[(4-Chlorphenyl)sulfonyl]-2-(2-furyl)ethyl}-N'-(4-fluorbenzyl)ethandiamid [German] [ACD/IUPAC Name]
877816-23-4 [RN]
N-[2-(4-chlorobenzenesulfonyl)-2-(furan-2-yl)ethyl]-N'-[(4-fluorophenyl)methyl]ethanediamide
N1-(2-((4-chlorophenyl)sulfonyl)-2-(furan-2-yl)ethyl)-N2-(4-fluorobenzyl)oxalamide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 113.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 59.26
ACD/KOC (pH 5.5): 646.50
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 59.25
ACD/KOC (pH 7.4): 646.34
Polar Surface Area: 114 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 330.2±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-016  (Modified Grain method)
    Subcooled liquid VP: 7.14E-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):  14.03
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1439.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.069E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -15.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0459
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4498  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3198
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6999
 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):  9.52E-011 Pa (7.14E-013 mm Hg)
  Log Koa (Koawin est  ): 17.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E+004 
       Octanol/air (Koa) model:  1.12E+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 = 137.5057 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 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    :  6.813E+004
      Log Koc:  4.833 

 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 = 1.042 (BCF = 11.01)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.3E+014  hours   (5.417E+012 days)
    Half-Life from Model Lake : 1.418E+015  hours   (5.91E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       9.46e-005       1.87         1000       
   Water     16.9            4.32e+003    1000       
   Soil      83              8.64e+003    1000       
   Sediment  0.099           3.89e+004    0          
     Persistence Time: 3.81e+003 hr

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