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Search term: MF = 'C_{21}H_{26}N_{6}OS'
ChemSpider 2D Image | N-(2,1,3-Benzothiadiazol-4-yl)-2-{4-[4-(dimethylamino)benzyl]-1-piperazinyl}acetamide | C21H26N6OS

N-(2,1,3-Benzothiadiazol-4-yl)-2-{4-[4-(dimethylamino)benzyl]-1-piperazinyl}acetamide

  • Molecular FormulaC21H26N6OS
  • Average mass410.536 Da
  • Monoisotopic mass410.188873 Da
  • ChemSpider ID12920426

More details:

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

1-Piperazineacetamide, N-2,1,3-benzothiadiazol-4-yl-4-[[4-(dimethylamino)phenyl]methyl]- [ACD/Index Name]
N-(2,1,3-Benzothiadiazol-4-yl)-2-{4-[4-(dimethylamino)benzyl]-1-piperazinyl}acetamid [German] [ACD/IUPAC Name]
N-(2,1,3-Benzothiadiazol-4-yl)-2-{4-[4-(dimethylamino)benzyl]-1-piperazinyl}acetamide [ACD/IUPAC Name]
N-(2,1,3-Benzothiadiazol-4-yl)-2-{4-[4-(diméthylamino)benzyl]-1-pipérazinyl}acétamide [French] [ACD/IUPAC Name]
MFCD08594001
N-(2,1,3-benzothiadiazol-4-yl)-2-{4-[4-(dimethylamino)benzyl]piperazin-1-yl}acetamide
N-2,1,3-benzothiadiazol-4-yl-2-{4-[4-(dimethylamino)benzyl]-1-piperazinyl}acetamide
N-Benzo[1,2,5]thiadiazol-4-yl-2-[4-(4-dimethylamino-benzyl)-piperazin-1-yl]-acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 617.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.3±31.5 °C
Index of Refraction: 1.691
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.10
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 19.19
ACD/KOC (pH 7.4): 259.70
Polar Surface Area: 93 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 68.0±3.0 dyne/cm
Molar Volume: 313.5±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-013  (Modified Grain method)
    Subcooled liquid VP: 5.22E-011 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):  26.87
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9782.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.674E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -17.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1465
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4733  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5969  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5061
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2449
 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):  6.96E-009 Pa (5.22E-011 mm Hg)
  Log Koa (Koawin est  ): 19.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  431 
       Octanol/air (Koa) model:  1.57E+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 = 437.0422 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.621 Min
   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    :  3.659E+004
      Log Koc:  4.563 

 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 = 1.095 (BCF = 12.46)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.454E+016  hours   (6.057E+014 days)
    Half-Life from Model Lake : 1.586E+017  hours   (6.608E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       8.4e-009        0.587        1000       
   Water     15.4            4.32e+003    1000       
   Soil      84.5            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.06e+003 hr

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