ChemSpider 2D Image | Diethyl N-(4-{[(2,4-diamino-6-quinazolinyl)methyl]amino}benzoyl)-L-aspartate | C24H28N6O5

Diethyl N-(4-{[(2,4-diamino-6-quinazolinyl)methyl]amino}benzoyl)-L-aspartate

  • Molecular FormulaC24H28N6O5
  • Average mass480.516 Da
  • Monoisotopic mass480.212128 Da
  • ChemSpider ID2338456

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Diethyl N-(4-{[(2,4-diamino-6-quinazolinyl)methyl]amino}benzoyl)-L-aspartate [ACD/IUPAC Name]
Diethyl-N-(4-{[(2,4-diamino-6-chinazolinyl)methyl]amino}benzoyl)-L-aspartat [German] [ACD/IUPAC Name]
L-Aspartic acid, N-[4-[[(2,4-diamino-6-quinazolinyl)methyl]amino]benzoyl]-, diethyl ester [ACD/Index Name]
N-(4-{[(2,4-Diamino-6-quinazolinyl)méthyl]amino}benzoyl)-L-aspartate de diéthyle [French] [ACD/IUPAC Name]
1,4-DIETHYL (2S)-2-[(4-{[(2,4-DIAMINOQUINAZOLIN-6-YL)METHYL]AMINO}PHENYL)FORMAMIDO]BUTANEDIOATE
18921-66-9 [RN]
L-Aspartic acid, N-(4-(((2,4-diamino-6-quinazolinyl)methyl)amino)benzoyl)-, diethyl ester
L-Aspartic acid,N-[4-[[(2,4-diamino-6-quinazolinyl)methyl]amino]benzoyl]-, diethyl ester (9CI)
N-(4-(((2,4-Diamino-6-quinazolinyl)methyl)amino)benzoyl)aspartic acid diethyl ester
Quinespar

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 132.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.91
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 6.92
ACD/KOC (pH 7.4): 80.00
Polar Surface Area: 172 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 357.9±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-016  (Modified Grain method)
    Subcooled liquid VP: 1.66E-013 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):  23.74
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.143E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -22.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3760
   Biowin2 (Non-Linear Model)     :   0.7883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9586  (months      )
   Biowin4 (Primary Survey Model) :   3.4927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2762
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1439
 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):  2.21E-011 Pa (1.66E-013 mm Hg)
  Log Koa (Koawin est  ): 23.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+005 
       Octanol/air (Koa) model:  2.41E+011 
   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 = 259.7852 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.644 Min
   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    :  5592
      Log Koc:  3.748 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.056E-002  L/mol-sec
  Kb Half-Life at pH 8:     132.459  days   
  Kb Half-Life at pH 7:       3.627  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.746 (BCF = 5.575)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.791E+020  hours   (2.829E+019 days)
    Half-Life from Model Lake : 7.408E+021  hours   (3.087E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.83e-010       0.988        1000       
   Water     25.8            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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