ChemSpider 2D Image | N-{4-[(2,4-Diamino-6-pteridinyl)methoxy]benzoyl}glutamic acid | C19H19N7O6

N-{4-[(2,4-Diamino-6-pteridinyl)methoxy]benzoyl}glutamic acid

  • Molecular FormulaC19H19N7O6
  • Average mass441.397 Da
  • Monoisotopic mass441.139679 Da
  • ChemSpider ID379468

More details:

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

Acide N-{4-[(2,4-diamino-6-ptéridinyl)méthoxy]benzoyl}glutamique [French] [ACD/IUPAC Name]
Glutamic acid, N-[4-[(2,4-diamino-6-pteridinyl)methoxy]benzoyl]- [ACD/Index Name]
N-{4-[(2,4-Diamino-6-pteridinyl)methoxy]benzoyl}glutamic acid [ACD/IUPAC Name]
N-{4-[(2,4-Diamino-6-pteridinyl)methoxy]benzoyl}glutaminsäure [German] [ACD/IUPAC Name]
10-Oxaaminopterin
2-[4-(2,4-Diamino-pteridin-6-ylmethoxy)-benzoylamino]-pentanedioic acid
2-[4-(2,4-Diamino-pteridin-6-ylmethoxy)-benzoylamino]-pentanedioic acid (10-Oxaaminopterin)
57963-55-0 [RN]
N-{4-[(2,4-diaminopteridin-6-yl)methoxy]benzoyl}glutamic acid

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

NSC245428 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.721
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.73
ACD/LogD (pH 5.5): -3.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 217 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 95.8±3.0 dyne/cm
Molar Volume: 281.7±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) =  -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  772.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-019  (Modified Grain method)
    Subcooled liquid VP: 1.82E-015 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):  683.5
       log Kow used: -1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2571.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.070E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (KowWin est)
  Log Kaw used:  -28.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5573
   Biowin2 (Non-Linear Model)     :   0.3000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5707  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0478  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1987
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3342
 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):  2.43E-013 Pa (1.82E-015 mm Hg)
  Log Koa (Koawin est  ): 27.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+007 
       Octanol/air (Koa) model:  8.91E+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 = 198.8254 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 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    :  1173
      Log Koc:  3.069 

 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: -1.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.147E+027  hours   (8.945E+025 days)
    Half-Life from Model Lake : 2.342E+028  hours   (9.758E+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       1.16e-014       1.29         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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