ChemSpider 2D Image | N-(4-Fluorophenyl)-N'-(2-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}ethyl)ethanediamide | C21H25FN4O4S

N-(4-Fluorophenyl)-N'-(2-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}ethyl)ethanediamide

  • Molecular FormulaC21H25FN4O4S
  • Average mass448.511 Da
  • Monoisotopic mass448.158051 Da
  • ChemSpider ID2188113

More details:

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

Ethanediamide, N1-(4-fluorophenyl)-N2-[2-[4-[(4-methylphenyl)sulfonyl]-1-piperazinyl]ethyl]- [ACD/Index Name]
N-(4-Fluorophenyl)-N'-(2-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}ethyl)ethanediamide [ACD/IUPAC Name]
N-(4-Fluorophényl)-N'-(2-{4-[(4-méthylphényl)sulfonyl]-1-pipérazinyl}éthyl)éthanediamide [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-N'-(2-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}ethyl)ethandiamid [German] [ACD/IUPAC Name]
N-(4-fluorophenyl)-N'-(2-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethyl)ethanediamide
N-(4-fluorophenyl)-N'-(2-{4-[(4-methylphenyl)sulfonyl]piperazinyl}ethyl)ethane-1,2-diamide
N'-(4-FLUOROPHENYL)-N-[2-[4-(4-METHYLPHENYL)SULFONYLPIPERAZIN-1-YL]ETHYL]OXAMIDE
N-(4-Fluoro-phenyl)-N'-{2-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-ethyl}-oxalamide
N`-(4-FLUOROPHENYL)-N-{2-[4-(4-METHYLBENZENESULFONYL)PIPERAZIN-1-YL]ETHYL}ETHANEDIAMIDE

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

A2045/0085984 [DBID]
BAS 04838411 [DBID]

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: 1.607
Molar Refractivity: 115.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 5.34
ACD/KOC (pH 5.5): 87.36
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.96
ACD/KOC (pH 7.4): 228.24
Polar Surface Area: 107 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 333.8±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-016  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  113.9
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.264E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -16.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0063
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3630  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1514
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9378
 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):  6.44E-011 Pa (4.83E-013 mm Hg)
  Log Koa (Koawin est  ): 18.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E+004 
       Octanol/air (Koa) model:  4.73E+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 = 145.2532 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 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    :  4416
      Log Koc:  3.645 

 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 = 0.315 (BCF = 2.066)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.679E+015  hours   (1.95E+014 days)
    Half-Life from Model Lake : 5.104E+016  hours   (2.127E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       7.87e-006       1.77         1000       
   Water     41.6            4.32e+003    1000       
   Soil      58.3            8.64e+003    1000       
   Sediment  0.0996          3.89e+004    0          
     Persistence Time: 1.89e+003 hr

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