ChemSpider 2D Image | 4-Chloro-N-(3-cyanophenyl)-3-{[4-(4-fluorophenyl)-1-piperazinyl]sulfonyl}benzamide | C24H20ClFN4O3S

4-Chloro-N-(3-cyanophenyl)-3-{[4-(4-fluorophenyl)-1-piperazinyl]sulfonyl}benzamide

  • Molecular FormulaC24H20ClFN4O3S
  • Average mass498.957 Da
  • Monoisotopic mass498.092865 Da
  • ChemSpider ID1562261

More details:

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

4-Chlor-N-(3-cyanphenyl)-3-{[4-(4-fluorphenyl)-1-piperazinyl]sulfonyl}benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(3-cyanophenyl)-3-{[4-(4-fluorophenyl)-1-piperazinyl]sulfonyl}benzamide [ACD/IUPAC Name]
4-Chloro-N-(3-cyanophényl)-3-{[4-(4-fluorophényl)-1-pipérazinyl]sulfonyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-(3-cyanophenyl)-3-[[4-(4-fluorophenyl)-1-piperazinyl]sulfonyl]- [ACD/Index Name]

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

ZINC02622686 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 127.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 521.53
ACD/KOC (pH 5.5): 2905.15
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 629.02
ACD/KOC (pH 7.4): 3503.93
Polar Surface Area: 102 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 74.4±5.0 dyne/cm
Molar Volume: 333.0±5.0 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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-016  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  0.06723
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.529E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -15.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1705
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0916  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4660
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7387
 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):  4.19E-011 Pa (3.14E-013 mm Hg)
  Log Koa (Koawin est  ): 20.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E+004 
       Octanol/air (Koa) model:  5.86E+007 
   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 =  94.0963 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 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    :  1.513E+005
      Log Koc:  5.180 

 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 = 2.698 (BCF = 499.3)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.973E+014  hours   (2.072E+013 days)
    Half-Life from Model Lake : 5.425E+015  hours   (2.26E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       2.72e-005       2.73         1000       
   Water     3.67            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  4.48            3.89e+004    0          
     Persistence Time: 8.47e+003 hr

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