ChemSpider 2D Image | 1-{2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl}-4-methylpiperazinediium | C16H26N4O2S

1-{2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl}-4-methylpiperazinediium

  • Molecular FormulaC16H26N4O2S
  • Average mass338.467 Da
  • Monoisotopic mass338.176544 Da
  • ChemSpider ID5357009

  • Charge - Charge

More details:

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

1-{2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl}-4-methylpiperazindiium [German] [ACD/IUPAC Name]
1-{2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl}-4-methylpiperazinediium [ACD/IUPAC Name]
1-{2-[(3-Carbamoyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)amino]-2-oxoéthyl}-4-méthylpipérazinediium [French] [ACD/IUPAC Name]
Piperazinium, 1-[2-[[3-(aminocarbonyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]amino]-2-oxoethyl]-4-methyl- [ACD/Index Name]

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

ZINC01465969 [DBID]

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

Density:
Boiling Point: 522.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.5±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.33
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.12
ACD/KOC (pH 7.4): 80.81
Polar Surface Area: 109 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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-012  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  1489
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3101e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.560E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -15.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7065
   Biowin2 (Non-Linear Model)     :   0.5798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6879  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0601  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1484
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4666
 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):  6.07E-008 Pa (4.55E-010 mm Hg)
  Log Koa (Koawin est  ): 16.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.5 
       Octanol/air (Koa) model:  6.68E+003 
   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 = 357.1154 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.565 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    :  914.3
      Log Koc:  2.961 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.808E+014  hours   (7.533E+012 days)
    Half-Life from Model Lake : 1.972E+015  hours   (8.218E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.59e-007       0.719        1000       
   Water     49.2            4.32e+003    1000       
   Soil      50.7            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.63e+003 hr

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