ChemSpider 2D Image | Methyl N-[3-(4-oxo-1,4-dihydro-2-quinazolinyl)propanoyl]-L-phenylalaninate | C21H21N3O4

Methyl N-[3-(4-oxo-1,4-dihydro-2-quinazolinyl)propanoyl]-L-phenylalaninate

  • Molecular FormulaC21H21N3O4
  • Average mass379.409 Da
  • Monoisotopic mass379.153198 Da
  • ChemSpider ID7557572

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Phenylalanine, N-[3-(1,4-dihydro-4-oxo-2-quinazolinyl)-1-oxopropyl]-, methyl ester [ACD/Index Name]
Methyl N-[3-(4-oxo-1,4-dihydro-2-quinazolinyl)propanoyl]-L-phenylalaninate [ACD/IUPAC Name]
Methyl N-[3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanoyl]-L-Phenylalaninate
Methyl-N-[3-(4-oxo-1,4-dihydro-2-chinazolinyl)propanoyl]-L-phenylalaninat [German] [ACD/IUPAC Name]
N-[3-(4-Oxo-1,4-dihydro-2-quinazolinyl)propanoyl]-L-phénylalaninate de méthyle [French] [ACD/IUPAC Name]
1VC
CHEMBL3092523

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

ZINC08135174 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 104.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.17
ACD/KOC (pH 5.5): 359.82
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.25
ACD/KOC (pH 7.4): 360.96
Polar Surface Area: 97 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 296.6±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-015  (Modified Grain method)
    Subcooled liquid VP: 1.22E-012 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):  14.92
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  261.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.517E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -13.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9003
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0371
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7937
 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):  1.63E-010 Pa (1.22E-012 mm Hg)
  Log Koa (Koawin est  ): 16.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+004 
       Octanol/air (Koa) model:  2.51E+003 
   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 =  58.9730 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.176 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    :  4.892E+004
      Log Koc:  4.689 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.499 (BCF = 31.58)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.592E+011  hours   (2.747E+010 days)
    Half-Life from Model Lake : 7.191E+012  hours   (2.996E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.0185          4.35         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.236           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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