ChemSpider 2D Image | 1-{(1S)-2-[(Methylcarbamoyl)amino]-2-oxo-1-phenylethyl}-3-oxopiperazin-1-ium | C14H19N4O3

1-{(1S)-2-[(Methylcarbamoyl)amino]-2-oxo-1-phenylethyl}-3-oxopiperazin-1-ium

  • Molecular FormulaC14H19N4O3
  • Average mass291.325 Da
  • Monoisotopic mass291.145172 Da
  • ChemSpider ID6813698

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{(1S)-2-[(Methylcarbamoyl)amino]-2-oxo-1-phenylethyl}-3-oxopiperazin-1-ium [ACD/IUPAC Name]
1-{(1S)-2-[(Methylcarbamoyl)amino]-2-oxo-1-phenylethyl}-3-oxopiperazin-1-ium [German] [ACD/IUPAC Name]
1-{(1S)-2-[(Méthylcarbamoyl)amino]-2-oxo-1-phényléthyl}-3-oxopipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 1-[(1S)-2-[[(methylamino)carbonyl]amino]-2-oxo-1-phenylethyl]-3-oxo- [ACD/Index Name]

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

ZINC07420713 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.27
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.91
Polar Surface Area: 92 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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-013  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  453.2
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6092e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.279E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -16.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7423
   Biowin2 (Non-Linear Model)     :   0.7602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0189
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4721
 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):  1.68E-008 Pa (1.26E-010 mm Hg)
  Log Koa (Koawin est  ): 16.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  179 
       Octanol/air (Koa) model:  1.75E+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 = 114.1239 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 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    :  684.4
      Log Koc:  2.835 

 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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.797E+015  hours   (7.489E+013 days)
    Half-Life from Model Lake : 1.961E+016  hours   (8.17E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.4e-008        2.25         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

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