ChemSpider 2D Image | 2,2'-[(3S)-4-{N-[4-(2-Aminoethyl)benzoyl]glycyl}-2-oxo-1,3-piperazinediyl]diacetic acid | C19H24N4O7

2,2'-[(3S)-4-{N-[4-(2-Aminoethyl)benzoyl]glycyl}-2-oxo-1,3-piperazinediyl]diacetic acid

  • Molecular FormulaC19H24N4O7
  • Average mass420.417 Da
  • Monoisotopic mass420.164490 Da
  • ChemSpider ID8939914

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,3-Piperazinediacetic acid, 4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-2-oxo-, (3S)- [ACD/Index Name]
2,2'-[(3S)-4-{N-[4-(2-Aminoethyl)benzoyl]glycyl}-2-oxo-1,3-piperazindiyl]diessigsäure [German] [ACD/IUPAC Name]
2,2'-[(3S)-4-{N-[4-(2-Aminoethyl)benzoyl]glycyl}-2-oxo-1,3-piperazinediyl]diacetic acid [ACD/IUPAC Name]
2,2'-[(3S)-4-{N-[4-(2-aminoethyl)benzoyl]glycyl}-2-oxopiperazine-1,3-diyl]diacetic acid
Acide 2,2'-[(3S)-4-{N-[4-(2-aminoéthyl)benzoyl]glycyl}-2-oxo-1,3-pipérazinediyl]diacétique [French] [ACD/IUPAC Name]
((S)-1-{2-[4-(2-Amino-ethyl)-benzoylamino]-acetyl}-4-carboxymethyl-3-oxo-piperazin-2-yl)-acetic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL422486/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 842.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.3±3.0 kJ/mol
Flash Point: 463.4±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -4.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 302.0±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) =  -3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  770.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-019  (Modified Grain method)
    Subcooled liquid VP: 2.03E-015 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):  9.692e+004
       log Kow used: -3.44 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.500E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.44  (KowWin est)
  Log Kaw used:  -26.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5317
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7863  (weeks       )
   Biowin4 (Primary Survey Model) :   4.6033  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4636
   Biowin6 (MITI Non-Linear Model):   0.0723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9168
 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):  2.71E-013 Pa (2.03E-015 mm Hg)
  Log Koa (Koawin est  ): 22.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+007 
       Octanol/air (Koa) model:  1.36E+010 
   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 =  99.0235 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 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    :  736
      Log Koc:  2.867 

 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: -3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.503E+024  hours   (3.126E+023 days)
    Half-Life from Model Lake : 8.185E+025  hours   (3.41E+024 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       5.12e-012       2.59         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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