ChemSpider 2D Image | PDDF | C24H23N5O6

PDDF

  • Molecular FormulaC24H23N5O6
  • Average mass477.469 Da
  • Monoisotopic mass477.164825 Da
  • ChemSpider ID391617

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

10-propargyl-5,8-dideazafolic acid
76849-19-9 [RN]
Acide N-(4-{[(2-amino-4-oxo-1,4-dihydro-6-quinazolinyl)méthyl](2-propyn-1-yl)amino}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-(4-(((2-amino-1,4-dihydro-4-oxo-6-quinazolinyl)methyl)-2-propynylamino)benzoyl)-
L-Glutamic acid, N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-quinazolinyl)methyl]-2-propyn-1-ylamino]benzoyl]- [ACD/Index Name]
L-glutamic acid, N-[4-[[(2-amino-4-hydroxy-6-quinazolinyl)methyl]-2-propyn-1-ylamino]benzoyl]-
N-(4-{[(2-Amino-4-hydroxyquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}benzoyl)-L-glutamic acid
N-(4-{[(2-Amino-4-oxo-1,4-dihydro-6-chinazolinyl)methyl](2-propin-1-yl)amino}benzoyl)-L-glutaminsäure [German] [ACD/IUPAC Name]
N-(4-{[(2-Amino-4-oxo-1,4-dihydro-6-quinazolinyl)methyl](2-propyn-1-yl)amino}benzoyl)-L-glutamic acid [ACD/IUPAC Name]
N-(4-{[(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}benzoyl)-L-glutamic acid
More...

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

AIDS106597 [DBID]
AIDS-106597 [DBID]
C11737 [DBID]
CB 3717 [DBID]
CB-3717 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.217174692 GlaxoSmithKline Malaria Set

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.666
Molar Refractivity: 125.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.82
ACD/LogD (pH 5.5): -2.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 337.5±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) =  0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  864.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-021  (Modified Grain method)
    Subcooled liquid VP: 5.63E-018 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):  48.51
       log Kow used: 0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10104 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 :   2.93E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.425E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -26.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4367
   Biowin2 (Non-Linear Model)     :   0.0194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3625
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4741
 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):  7.51E-016 Pa (5.63E-018 mm Hg)
  Log Koa (Koawin est  ): 26.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+009 
       Octanol/air (Koa) model:  2.05E+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 = 242.4988 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  1.377E+005
      Log Koc:  5.139 

 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: 0.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.366E+025  hours   (1.819E+024 days)
    Half-Life from Model Lake : 4.763E+026  hours   (1.985E+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       2.04e-010       1.06         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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