ChemSpider 2D Image | N-(4-{[(4-Oxo-1,4-dihydro-1,2,3-benzotriazin-6-yl)methyl]amino}benzoyl)-L-glutamic acid | C20H19N5O6

N-(4-{[(4-Oxo-1,4-dihydro-1,2,3-benzotriazin-6-yl)methyl]amino}benzoyl)-L-glutamic acid

  • Molecular FormulaC20H19N5O6
  • Average mass425.395 Da
  • Monoisotopic mass425.133545 Da
  • ChemSpider ID116827
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Acide N-(4-{[(4-oxo-1,4-dihydro-1,2,3-benzotriazin-6-yl)méthyl]amino}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[[(1,4-dihydro-4-oxo-1,2,3-benzotriazin-6-yl)methyl]amino]benzoyl]- [ACD/Index Name]
N-(4-{[(4-Oxo-1,4-dihydro-1,2,3-benzotriazin-6-yl)methyl]amino}benzoyl)-L-glutamic acid [ACD/IUPAC Name]
N-(4-{[(4-Oxo-1,4-dihydro-1,2,3-benzotriazin-6-yl)methyl]amino}benzoyl)-L-glutaminsäure [German] [ACD/IUPAC Name]
(2S)-2-[(4-{[(4-OXO-1H-1,2,3-BENZOTRIAZIN-6-YL)METHYL]AMINO}PHENYL)FORMAMIDO]PENTANEDIOIC ACID
140410-01-1 [RN]
2-Aza-2-desamino-5,8-dideazafolic acid
ADDF
L-Glutamic acid, N-(4-(((1,4-dihydro-4-oxo-1,2,3-benzotriazin-6-yl)methyl)amino)benzoyl)-
L-Glutamic acid,N-[4-[[(1,4-dihydro-4-oxo-1,2,3-benzotriazin-6-yl)methyl]amino]benzoyl]- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.707
Molar Refractivity: 107.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -2.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 68.8±7.0 dyne/cm
Molar Volume: 276.0±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  778.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-019  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  143.7
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7553.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -23.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6668
   Biowin2 (Non-Linear Model)     :   0.2766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7991  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1022  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1722
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4253
 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):  1.71E-013 Pa (1.28E-015 mm Hg)
  Log Koa (Koawin est  ): 23.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+007 
       Octanol/air (Koa) model:  7.35E+010 
   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 = 111.1012 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.155 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    :  3192
      Log Koc:  3.504 

 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: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.137E+022  hours   (8.905E+020 days)
    Half-Life from Model Lake : 2.332E+023  hours   (9.715E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.77e-009       2.31         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr




                    

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