ChemSpider 2D Image | N-(4-{Acetyl[(2-amino-4-oxo-1,4-dihydro-6-quinazolinyl)methyl]amino}benzoyl)-L-glutamic acid | C23H23N5O7

N-(4-{Acetyl[(2-amino-4-oxo-1,4-dihydro-6-quinazolinyl)methyl]amino}benzoyl)-L-glutamic acid

  • Molecular FormulaC23H23N5O7
  • Average mass481.458 Da
  • Monoisotopic mass481.159760 Da
  • ChemSpider ID2300466

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acide N-(4-{acétyl[(2-amino-4-oxo-1,4-dihydro-6-quinazolinyl)méthyl]amino}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[acetyl[(2-amino-1,4-dihydro-4-oxo-6-quinazolinyl)methyl]amino]benzoyl]- [ACD/Index Name]
N-(4-{Acetyl[(2-amino-4-oxo-1,4-dihydro-6-chinazolinyl)methyl]amino}benzoyl)-L-glutaminsäure [German] [ACD/IUPAC Name]
N-(4-{Acetyl[(2-amino-4-oxo-1,4-dihydro-6-quinazolinyl)methyl]amino}benzoyl)-L-glutamic acid [ACD/IUPAC Name]
10-Acetyl-5,8-dideazafolic acid
94843-77-3 [RN]
L-Glutamic acid, N-(4-(acetyl((2-amino-1,4-dihydro-4-oxo-6-quinazolinyl)methyl)amino)benzol)-

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 121.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.92
ACD/LogD (pH 5.5): -3.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 66.7±7.0 dyne/cm
Molar Volume: 318.6±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) =  -1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  892.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-022  (Modified Grain method)
    Subcooled liquid VP: 8.94E-019 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):  442.9
       log Kow used: -1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7161e+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 :   1.98E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.489E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.15  (KowWin est)
  Log Kaw used:  -29.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8503
   Biowin2 (Non-Linear Model)     :   0.7178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6210  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2267  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2119
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0727
 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):  1.19E-016 Pa (8.94E-019 mm Hg)
  Log Koa (Koawin est  ): 27.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E+010 
       Octanol/air (Koa) model:  2.15E+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 =  99.7786 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.286 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    :  2.422E+004
      Log Koc:  4.384 

 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: -1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.488E+027  hours   (2.703E+026 days)
    Half-Life from Model Lake : 7.078E+028  hours   (2.949E+027 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       8.8e-012        2.57         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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