ChemSpider 2D Image | N-(4-{[(2,4-Diamino-5-methyl-6-quinazolinyl)methyl]amino}benzoyl)aspartic acid | C21H22N6O5

N-(4-{[(2,4-Diamino-5-methyl-6-quinazolinyl)methyl]amino}benzoyl)aspartic acid

  • Molecular FormulaC21H22N6O5
  • Average mass438.437 Da
  • Monoisotopic mass438.165161 Da
  • ChemSpider ID27280

More details:

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

Acide N-(4-{[(2,4-diamino-5-méthyl-6-quinazolinyl)méthyl]amino}benzoyl)aspartique [French] [ACD/IUPAC Name]
Aspartic acid, N-[4-[[(2,4-diamino-5-methyl-6-quinazolinyl)methyl]amino]benzoyl]- [ACD/Index Name]
N-(4-{[(2,4-Diamino-5-methyl-6-chinazolinyl)methyl]amino}benzoyl)asparaginsäure [German] [ACD/IUPAC Name]
N-(4-{[(2,4-Diamino-5-methyl-6-quinazolinyl)methyl]amino}benzoyl)aspartic acid [ACD/IUPAC Name]
N-(4-{[(2,4-diamino-5-methylquinazolin-6-yl)methyl]amino}benzoyl)aspartic acid
18921-69-2 [RN]
18921-70-5 [RN]
2-{4-[(2,4-Diamino-5-methyl-quinazolin-6-ylmethyl)-amino]-benzoylamino}-succinic acid
ASPARTIC ACID, N-(p-(((2,4-DIAMINO-5-METHYL-6-QUINAZOLINYL)METHYL)AMINO)BENZOYL)
Aspartic acid, N-[p-[[(2,4-diamino-5-methyl-6-quinazolinyl)methyl]amino] benzoyl]-, L-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS006993 [DBID]
AIDS-006993 [DBID]
BRN 0905365 [DBID]
NSC 122870 [DBID]
NSC122870 [DBID]
SK 29836 [DBID]

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: 1.749
Molar Refractivity: 118.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.21
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 89.4±3.0 dyne/cm
Molar Volume: 290.5±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  771.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-019  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  49.35
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  354.13 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 :   1.15E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.149E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -27.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2478
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7981  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5425
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2832
 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):  2.63E-013 Pa (1.97E-015 mm Hg)
  Log Koa (Koawin est  ): 27.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+007 
       Octanol/air (Koa) model:  9.95E+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 = 262.4480 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.343 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    :  5466
      Log Koc:  3.738 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+026  hours   (4.442E+024 days)
    Half-Life from Model Lake : 1.163E+027  hours   (4.846E+025 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       2.11e-013       0.978        1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

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