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Search term: 59-30-3 (Found by approved synonym)

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

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

  • Molecular FormulaC19H19N7O6
  • Average mass441.397 Da
  • Monoisotopic mass441.139679 Da
  • ChemSpider ID3288

More details:






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

2-[(4-{[(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)methyl]amino}benzoyl)amino]pentandisäure [German]
2-[(4-{[(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)methyl]amino}benzoyl)amino]pentanedioic acid
4-Pteridinol, 2-amino-6-((p-((1,3-dicarboxypropyl)carbamoyl)anilino)methyl)-
59-30-3 [RN]
Acide 2-[(4-{[(2-amino-4-oxo-1,4-dihydro-6-ptéridinyl)méthyl]amino}benzoyl)amino]pentanedioïque [French]
Acide N-(4-{[(2-amino-4-oxo-1,4-dihydro-6-ptéridinyl)méthyl]amino}benzoyl)glutamique [French] [ACD/IUPAC Name]
glutamic acid, N-[4-[[(2-amino-4,8-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-
Glutamic acid, N-[4-[[(2-amino-4-hydroxy-6-pteridinyl)methyl]amino]benzoyl]- [ACD/Index Name]
N-(4-{[(2-Amino-4-hydroxypteridin-6-yl)methyl]amino}benzoyl)glutamic acid
N-(4-{[(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)methyl]amino}benzoyl)glutamic acid [ACD/IUPAC Name]
More...

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

BAS 00266239 [DBID]
NCI60_002628 [DBID]
NSC 3073 [DBID]
NSC3073 [DBID]
UPCMLD-DP091:001 [DBID]
USAF CB-13 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      250 °C Indofine [BIO-128]
      250 °C LKT Labs [F5745]
      250 °C Indofine [BIO-128] , [BIO-128]
      250 °C Parchem – fine & specialty chemicals 87820
    • Experimental LogP:

      -2.48 Vitas-M STK368550
    • Experimental Solubility:

      Soluble in hot dil HCl or H2SO4. Slightly soluble in methanol, acetic acid, phenol, or pyridine. Insoluble in acetone, chloroform, ether, water, or benzene. LKT Labs [F5745]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      4383 (estimated with error: 89) NIST Spectra mainlib_228207, replib_76456
    • Retention Index (Normal Alkane):

      1387 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 1 min; CAS no: 59303; Active phase: DB-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rahimi-Nasrabadi, M.; Gholivand, M.B.; Batooli, H.; Vatanara, A., Chemical composition of the essential oil from leaves and flowering aerial parts of Psammogeton canscens (DC). Vake from Iran, J. Medicinal Plants, 8(31), 2009, 82-86.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.755
Molar Refractivity: 111.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -2.48
ACD/LogD (pH 5.5): -5.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 214 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 104.0±3.0 dyne/cm
Molar Volume: 273.3±3.0 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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