ChemSpider 2D Image | N-(4-{[(2-Amino-4-hydroxypteridin-6-yl)methyl]amino}benzoyl)-D-glutamic acid | C19H19N7O6

N-(4-{[(2-Amino-4-hydroxypteridin-6-yl)methyl]amino}benzoyl)-D-glutamic acid

  • Molecular FormulaC19H19N7O6
  • Average mass441.397 Da
  • Monoisotopic mass441.139679 Da
  • ChemSpider ID21513

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acide N-(4-{[(2-amino-4-oxo-1,4-dihydro-6-ptéridinyl)méthyl]amino}benzoyl)-D-glutamique [French] [ACD/IUPAC Name]
D-Glutamic acid, N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]- [ACD/Index Name]
D-glutamic acid, N-[4-[[(2-amino-4,8-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-
D-glutamic acid, N-[4-[[(2-amino-4-hydroxy-6-pteridinyl)methyl]amino]benzoyl]-
N-(4-{[(2-Amino-4-hydroxypteridin-6-yl)methyl]amino}benzoyl)-D-glutamic acid
N-(4-{[(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)methyl]amino}benzoyl)-D-glutamic acid [ACD/IUPAC Name]
N-(4-{[(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)methyl]amino}benzoyl)-D-glutaminsäure [German] [ACD/IUPAC Name]
N-(4-{[(2-Amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}benzoyl)-D-glutamic acid
1391080-43-5 [RN]
29166-72-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Prestwick0_000627 [DBID]
Prestwick1_000627 [DBID]
SPBio_002813 [DBID]

    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: -2.73
    ACD/LogD (pH 5.5): -4.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 209 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) =  -2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  846.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-020  (Modified Grain method)
    MP  (exp database):  250 dec deg C
    Subcooled liquid VP: 1.73E-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):  2.064e+004
       log Kow used: -2.81 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.6 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1.60
       Exper. Ref:  MERCK INDEX (1983)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.81  (KowWin est)
  Log Kaw used:  -30.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4254
   Biowin2 (Non-Linear Model)     :   0.0433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9707  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3939
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5122
 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):  2.31E-015 Pa (1.73E-017 mm Hg)
  Log Koa (Koawin est  ): 28.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E+009 
       Octanol/air (Koa) model:  2.62E+015 
   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 =  85.1197 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.508 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    :  3371
      Log Koc:  3.528 

 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: -2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.465E+029  hours   (1.444E+028 days)
    Half-Life from Model Lake :  3.78E+030  hours   (1.575E+029 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       4.45e-016       3.02         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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