ChemSpider 2D Image | 1-{[2-(Benzoylamino)-4,5-dimethyl-3-thienyl]methyl}-4-(ethoxycarbonyl)piperazin-1-ium | C21H28N3O3S

1-{[2-(Benzoylamino)-4,5-dimethyl-3-thienyl]methyl}-4-(ethoxycarbonyl)piperazin-1-ium

  • Molecular FormulaC21H28N3O3S
  • Average mass402.530 Da
  • Monoisotopic mass402.184601 Da
  • ChemSpider ID4231580

  • Charge - Charge

More details:

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

1-{[2-(Benzoylamino)-4,5-dimethyl-3-thienyl]methyl}-4-(ethoxycarbonyl)piperazin-1-ium [ACD/IUPAC Name]
1-{[2-(Benzoylamino)-4,5-dimethyl-3-thienyl]methyl}-4-(ethoxycarbonyl)piperazin-1-ium [German] [ACD/IUPAC Name]
1-{[2-(Benzoylamino)-4,5-diméthyl-3-thiényl]méthyl}-4-(éthoxycarbonyl)pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 1-[[2-(benzoylamino)-4,5-dimethyl-3-thienyl]methyl]-4-(ethoxycarbonyl)- [ACD/Index Name]

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

ZINC00936725 [DBID]

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

Density:
Boiling Point: 471.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.1±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 42.57
ACD/KOC (pH 5.5): 331.52
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 185.73
ACD/KOC (pH 7.4): 1446.26
Polar Surface Area: 91 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-012  (Modified Grain method)
    Subcooled liquid VP: 7.12E-010 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):  1.805
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.454E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -13.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8782
   Biowin2 (Non-Linear Model)     :   0.8504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8284  (months      )
   Biowin4 (Primary Survey Model) :   3.2473  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2870
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3501
 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):  9.49E-008 Pa (7.12E-010 mm Hg)
  Log Koa (Koawin est  ): 17.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.6 
       Octanol/air (Koa) model:  2.51E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.9090 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.998 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.491E+004
      Log Koc:  4.174 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.203 (BCF = 159.7)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.321E+011  hours   (3.467E+010 days)
    Half-Life from Model Lake : 9.077E+012  hours   (3.782E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       1.34e-005       0.8          1000       
   Water     8.79            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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