ChemSpider 2D Image | N-{4-[2-(2-Amino-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl}-L-glutamic acid | C21H21N5O6

N-{4-[2-(2-Amino-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl}-L-glutamic acid

  • Molecular FormulaC21H21N5O6
  • Average mass439.421 Da
  • Monoisotopic mass439.149170 Da
  • ChemSpider ID114077
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Acide N-{4-[2-(2-amino-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl)éthyl]benzoyl}-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[2-(2-amino-1,4-dihydro-4-oxopyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]- [ACD/Index Name]
N-{4-[2-(2-Amino-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl}-L-glutamic acid [ACD/IUPAC Name]
N-{4-[2-(2-Amino-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl}-L-glutaminsäure [German] [ACD/IUPAC Name]
(2S)-2-{[4-(2-{2-AMINO-4-OXO-1H-PYRIDO[2,3-D]PYRIMIDIN-6-YL}ETHYL)PHENYL]FORMAMIDO}PENTANEDIOIC ACID
2-{4-[2-(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyrimidin-6-yl)-ethyl]-benzoylamino}-pentanedioic acid
5,10-Dideazafolic acid
85597-18-8 [RN]
L-Glutamic acid, N-(4-(2-(2-amino-1,4-dihydro-4-oxopyrido(2,3-d)pyrimidin-6-yl)ethyl)bezoyl)-

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.709
Molar Refractivity: 110.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.59
ACD/LogD (pH 5.5): -2.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 184 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 69.7±7.0 dyne/cm
Molar Volume: 284.1±7.0 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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  830.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-021  (Modified Grain method)
    Subcooled liquid VP: 4.63E-017 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):  135
       log Kow used: -0.23 (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 :   1.62E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.867E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -27.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6149
   Biowin2 (Non-Linear Model)     :   0.1618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4043  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9261  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3113
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0750
 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):  6.17E-015 Pa (4.63E-017 mm Hg)
  Log Koa (Koawin est  ): 26.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+008 
       Octanol/air (Koa) model:  2.18E+014 
   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 =  44.5015 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.884 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    :  4.14E+004
      Log Koc:  4.617 

 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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.576E+025  hours   (3.157E+024 days)
    Half-Life from Model Lake : 8.265E+026  hours   (3.444E+025 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       1.38e-011       5.77         1000       
   Water     46.1            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr




                    

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