ChemSpider 2D Image | 5-oxo-5-[4-(2-pyrimidinyl)piperazino]pentanoic acid | C13H18N4O3

5-oxo-5-[4-(2-pyrimidinyl)piperazino]pentanoic acid

  • Molecular FormulaC13H18N4O3
  • Average mass278.307 Da
  • Monoisotopic mass278.137878 Da
  • ChemSpider ID2093604

More details:






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

1-Piperazinepentanoic acid, δ-oxo-4-(2-pyrimidinyl)- [ACD/Index Name]
5-Oxo-5-[4-(2-pyrimidinyl)-1-piperazinyl]pentanoic acid [ACD/IUPAC Name]
5-Oxo-5-[4-(2-pyrimidinyl)-1-piperazinyl]pentansäure [German] [ACD/IUPAC Name]
5-oxo-5-[4-(2-pyrimidinyl)piperazino]pentanoic acid
Acide 5-oxo-5-[4-(2-pyrimidinyl)-1-pipérazinyl]pentanoïque [French] [ACD/IUPAC Name]
209961-25-1 [RN]
5-oxo-5-(4-(pyrimidin-2-yl)piperazin-1-yl)pentanoic acid
5-Oxo-5-(4-pyrimidin-2-yl-piperazin-1-yl)-pentanoic acid
5-oxo-5-(4-pyrimidin-2-ylpiperazinyl)pentanoic acid
5-oxo-5-[4-(pyrimidin-2-yl)piperazin-1-yl]pentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge4_001488 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 574.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 300.9±32.9 °C
Index of Refraction: 1.575
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.04
ACD/LogD (pH 7.4): -2.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 214.6±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-009  (Modified Grain method)
    Subcooled liquid VP: 5.09E-007 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):  469.9
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0892e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.614E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -13.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6926
   Biowin2 (Non-Linear Model)     :   0.5419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3589
   Biowin6 (MITI Non-Linear Model):   0.1502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3082
 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):  6.79E-005 Pa (5.09E-007 mm Hg)
  Log Koa (Koawin est  ): 13.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0442 
       Octanol/air (Koa) model:  12.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.615 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.7993 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.056E+012  hours   (4.4E+010 days)
    Half-Life from Model Lake : 1.152E+013  hours   (4.8E+011 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       4.08e-008       3.68         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 989 hr




                    

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