ChemSpider 2D Image | 2-{[1-(2-Chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[4-(4-methyl-1-piperazinyl)phenyl]acetamide | C20H22ClN7OS

2-{[1-(2-Chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[4-(4-methyl-1-piperazinyl)phenyl]acetamide

  • Molecular FormulaC20H22ClN7OS
  • Average mass443.953 Da
  • Monoisotopic mass443.129517 Da
  • ChemSpider ID4054977

More details:

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

2-{[1-(2-Chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[4-(4-methyl-1-piperazinyl)phenyl]acetamide [ACD/IUPAC Name]
2-{[1-(2-Chlorophényl)-1H-tétrazol-5-yl]sulfanyl}-N-[4-(4-méthyl-1-pipérazinyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-{[1-(2-Chlorphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[4-(4-methyl-1-piperazinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[1-(2-chlorophenyl)-1H-tetrazol-5-yl]thio]-N-[4-(4-methyl-1-piperazinyl)phenyl]- [ACD/Index Name]
2-((1-(2-chlorophenyl)-1H-tetrazol-5-yl)thio)-N-(4-(4-methylpiperazin-1-yl)phenyl)acetamide
2-[1-(2-Chloro-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-[4-(4-methyl-piperazin-1-yl)-phenyl]-acetamide
2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
2-{[1-(2-chlorophenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
2-{[1-(2-chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
2-{[1-(2-chlorophenyl)-1H-tetrazol-5-yl]thio}-N-[4-(4-methyl-1-piperazinyl)phenyl]acetamide
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    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: 1.709
    Molar Refractivity: 121.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 1.35
    ACD/KOC (pH 5.5): 10.80
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 62.19
    ACD/KOC (pH 7.4): 499.25
    Polar Surface Area: 104 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 59.4±7.0 dyne/cm
    Molar Volume: 311.7±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-014  (Modified Grain method)
    Subcooled liquid VP: 9.51E-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):  31.95
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  995.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.035E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -21.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1534
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4477  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6713  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4510
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5808
 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):  1.27E-009 Pa (9.51E-012 mm Hg)
  Log Koa (Koawin est  ): 23.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+003 
       Octanol/air (Koa) model:  3.23E+010 
   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 = 193.7640 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 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    :  1.499E+006
      Log Koc:  6.176 

 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 = 0.839 (BCF = 6.901)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.632E+019  hours   (2.764E+018 days)
    Half-Life from Model Lake : 7.235E+020  hours   (3.015E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       1.54e-011       1.32         1000       
   Water     23.4            4.32e+003    1000       
   Soil      76.6            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


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