ChemSpider 2D Image | N-[3-(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)propanoyl]-L-methionine | C16H19N3O5S

N-[3-(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)propanoyl]-L-methionine

  • Molecular FormulaC16H19N3O5S
  • Average mass365.404 Da
  • Monoisotopic mass365.104553 Da
  • ChemSpider ID1402636

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Methionine, N-[3-(1,4-dihydro-2,4-dioxo-3(2H)-quinazolinyl)-1-oxopropyl]- [ACD/Index Name]
N-[3-(2,4-Dioxo-1,4-dihydro-3(2H)-chinazolinyl)propanoyl]-L-methionin [German] [ACD/IUPAC Name]
N-[3-(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)propanoyl]-L-methionine [ACD/IUPAC Name]
N-[3-(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)propanoyl]-L-méthionine [French] [ACD/IUPAC Name]
(2S)-2-[3-(2,4-dioxo-1H-quinazolin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid
2-[3-(2,4-Dioxo-1,4-dihydro-2H-quinazolin-3-yl)-propionylamino]-4-methylsulfanyl-butyric acid
957042-95-4 [RN]
N-[3-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)propanoyl]-L-methionine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.597
    Molar Refractivity: 91.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): -1.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 141 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 267.9±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-016  (Modified Grain method)
    Subcooled liquid VP: 6.46E-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):  1455
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1613.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -20.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8564
   Biowin2 (Non-Linear Model)     :   0.7603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9115  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1131
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0682
 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):  8.61E-011 Pa (6.46E-013 mm Hg)
  Log Koa (Koawin est  ): 20.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E+004 
       Octanol/air (Koa) model:  1.77E+008 
   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 =  82.1751 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  18.17
      Log Koc:  1.259 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.719E+018  hours   (3.216E+017 days)
    Half-Life from Model Lake :  8.42E+019  hours   (3.508E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.95e-009       3.12         1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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