ChemSpider 2D Image | N-[5-Chloro-2-(4-ethyl-1-piperazinyl)phenyl]-2-{[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide | C22H26ClN7O2S

N-[5-Chloro-2-(4-ethyl-1-piperazinyl)phenyl]-2-{[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide

  • Molecular FormulaC22H26ClN7O2S
  • Average mass488.005 Da
  • Monoisotopic mass487.155731 Da
  • ChemSpider ID3477259

More details:






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

Acetamide, N-[5-chloro-2-(4-ethyl-1-piperazinyl)phenyl]-2-[[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]thio]- [ACD/Index Name]
N-[5-Chlor-2-(4-ethyl-1-piperazinyl)phenyl]-2-{[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-[5-Chloro-2-(4-ethyl-1-piperazinyl)phenyl]-2-{[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-[5-Chloro-2-(4-éthyl-1-pipérazinyl)phényl]-2-{[1-(4-méthoxyphényl)-1H-tétrazol-5-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.680
Molar Refractivity: 132.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 4.11
ACD/KOC (pH 5.5): 26.90
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 165.46
ACD/KOC (pH 7.4): 1082.75
Polar Surface Area: 114 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 349.4±7.0 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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-015  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  5.45
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -22.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2643
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2922  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6849  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3452
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3610
 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):  1.48E-010 Pa (1.11E-012 mm Hg)
  Log Koa (Koawin est  ): 24.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+004 
       Octanol/air (Koa) model:  1.53E+012 
   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 = 162.2743 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.791 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    :  2.062E+006
      Log Koc:  6.314 

 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 = 1.279 (BCF = 19.03)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.859E+020  hours   (3.691E+019 days)
    Half-Life from Model Lake : 9.664E+021  hours   (4.027E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       6.87e-012       1.58         1000       
   Water     11.2            4.32e+003    1000       
   Soil      88.7            8.64e+003    1000       
   Sediment  0.116           3.89e+004    0          
     Persistence Time: 4.98e+003 hr




                    

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