ChemSpider 2D Image | (2S)-2-{2-[(4-Acetamidophenyl)amino]-2-oxoethyl}-3-oxopiperazin-1-ium | C14H19N4O3

(2S)-2-{2-[(4-Acetamidophenyl)amino]-2-oxoethyl}-3-oxopiperazin-1-ium

  • Molecular FormulaC14H19N4O3
  • Average mass291.325 Da
  • Monoisotopic mass291.145172 Da
  • ChemSpider ID5606535

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-{2-[(4-Acetamidophenyl)amino]-2-oxoethyl}-3-oxopiperazin-1-ium [ACD/IUPAC Name]
(2S)-2-{2-[(4-Acetamidophenyl)amino]-2-oxoethyl}-3-oxopiperazin-1-ium [German] [ACD/IUPAC Name]
(2S)-2-{2-[(4-Acétamidophényl)amino]-2-oxoéthyl}-3-oxopipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 2-[2-[[4-(acetylamino)phenyl]amino]-2-oxoethyl]-3-oxo-, (2S)- [ACD/Index Name]

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

ZINC04539085 [DBID]

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

Density:
Boiling Point: 709.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.8±3.0 kJ/mol
Flash Point: 287.5±31.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.49
ACD/LogD (pH 5.5): -2.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.26
Polar Surface Area: 104 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) =  -1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-014  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  1.662e+004
       log Kow used: -1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.007E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.62  (KowWin est)
  Log Kaw used:  -18.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3936
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4194  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0884  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3962
   Biowin6 (MITI Non-Linear Model):   0.0989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3261
 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):  4.93E-009 Pa (3.7E-011 mm Hg)
  Log Koa (Koawin est  ): 16.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  608 
       Octanol/air (Koa) model:  1.46E+004 
   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 = 145.9963 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 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    :  1552
      Log Koc:  3.191 

 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: -1.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+017  hours   (4.22E+015 days)
    Half-Life from Model Lake : 1.105E+018  hours   (4.604E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.07e-009       1.76         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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