ChemSpider 2D Image | N-(4-{[(2-Amino-4-oxo-1,4,6,7-tetrahydro-6-pteridinyl)methyl]amino}benzoyl)-L-glutamic acid | C19H21N7O6

N-(4-{[(2-Amino-4-oxo-1,4,6,7-tetrahydro-6-pteridinyl)methyl]amino}benzoyl)-L-glutamic acid

  • Molecular FormulaC19H21N7O6
  • Average mass443.413 Da
  • Monoisotopic mass443.155334 Da
  • ChemSpider ID3571763

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

Acide N-(4-{[(2-amino-4-oxo-1,4,6,7-tétrahydro-6-ptéridinyl)méthyl]amino}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[[(2-amino-1,4,6,7-tetrahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]- [ACD/Index Name]
N-(4-{[(2-Amino-4-oxo-1,4,6,7-tetrahydro-6-pteridinyl)methyl]amino}benzoyl)-L-glutamic acid [ACD/IUPAC Name]
N-(4-{[(2-Amino-4-oxo-1,4,6,7-tetrahydro-6-pteridinyl)methyl]amino}benzoyl)-L-glutaminsäure [German] [ACD/IUPAC Name]
DHF
Dihydrofolate [Wiki]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.763
Molar Refractivity: 107.8±0.5 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -3.84
ACD/LogD (pH 5.5): -5.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 208 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 80.7±7.0 dyne/cm
Molar Volume: 261.4±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) =  -1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  842.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-021  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  616.3
       log Kow used: -1.04 (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 :   5.87E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.194E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.04  (KowWin est)
  Log Kaw used:  -28.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6582
   Biowin2 (Non-Linear Model)     :   0.2284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7593  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0762  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1132
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1862
 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):  3.03E-015 Pa (2.27E-017 mm Hg)
  Log Koa (Koawin est  ): 27.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+008 
       Octanol/air (Koa) model:  9.33E+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 = 153.8067 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.835 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    :  2.337E+004
      Log Koc:  4.369 

 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: -1.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.1E+027  hours   (8.751E+025 days)
    Half-Life from Model Lake : 2.291E+028  hours   (9.547E+026 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       1.72e-012       1.67         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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