ChemSpider 2D Image | N-[4-({[(6S)-2-Amino-4-oxo-2,3,4,6-tetrahydro-6-pteridinyl]methyl}amino)benzoyl]-L-glutamic acid | C19H21N7O6

N-[4-({[(6S)-2-Amino-4-oxo-2,3,4,6-tetrahydro-6-pteridinyl]methyl}amino)benzoyl]-L-glutamic acid

  • Molecular FormulaC19H21N7O6
  • Average mass443.413 Da
  • Monoisotopic mass443.155334 Da
  • ChemSpider ID394291
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

Acide N-[4-({[(6S)-2-amino-4-oxo-2,3,4,6-tétrahydro-6-ptéridinyl]méthyl}amino)benzoyl]-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[[[(6S)-2-amino-2,3,4,6-tetrahydro-4-oxo-6-pteridinyl]methyl]amino]benzoyl]- [ACD/Index Name]
N-[4-({[(6S)-2-Amino-4-oxo-2,3,4,6-tetrahydro-6-pteridinyl]methyl}amino)benzoyl]-L-glutamic acid [ACD/IUPAC Name]
N-[4-({[(6S)-2-Amino-4-oxo-2,3,4,6-tetrahydro-6-pteridinyl]methyl}amino)benzoyl]-L-glutaminsäure [German] [ACD/IUPAC Name]
(6S)-5,6,7,8-tetrahydrofolate
THG

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

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: -2.86
ACD/LogD (pH 5.5): -5.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.56
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) =  -1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  826.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-020  (Modified Grain method)
    Subcooled liquid VP: 6.19E-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):  758.5
       log Kow used: -1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0142e+005 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 :   1.86E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.307E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.14  (KowWin est)
  Log Kaw used:  -26.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0222
   Biowin2 (Non-Linear Model)     :   0.9298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7295  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.3249  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0519
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3779
 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):  8.25E-015 Pa (6.19E-017 mm Hg)
  Log Koa (Koawin est  ): 24.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+008 
       Octanol/air (Koa) model:  2.34E+012 
   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 = 171.5163 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.748 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    :  4804
      Log Koc:  3.682 

 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: -1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.628E+024  hours   (2.762E+023 days)
    Half-Life from Model Lake : 7.231E+025  hours   (3.013E+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       1.19e-010       1.5          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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