ChemSpider 2D Image | N-[(2S)-2-(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)-3-methylbutanoyl]-L-leucine | C19H25N3O5

N-[(2S)-2-(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)-3-methylbutanoyl]-L-leucine

  • Molecular FormulaC19H25N3O5
  • Average mass375.419 Da
  • Monoisotopic mass375.179413 Da
  • ChemSpider ID1403142

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Leucine, N-[(2S)-2-(1,4-dihydro-2,4-dioxo-3(2H)-quinazolinyl)-3-methyl-1-oxobutyl]- [ACD/Index Name]
N-[(2S)-2-(2,4-Dioxo-1,4-dihydro-3(2H)-chinazolinyl)-3-methylbutanoyl]-L-leucin [German] [ACD/IUPAC Name]
N-[(2S)-2-(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)-3-methylbutanoyl]-L-leucine [ACD/IUPAC Name]
N-[(2S)-2-(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)-3-méthylbutanoyl]-L-leucine [French] [ACD/IUPAC Name]
(2S)-2-({(2S)-2-[2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]-3-methylbutanoyl}amino)-4-methylpentanoic acid
(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-methylpentanoic acid
(S)-2-((S)-2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-3-methylbutanamido)-4-methylpentanoic acid
2-[2-(2,4-Dioxo-1,4-dihydro-2H-quinazolin-3-yl)-3-methyl-butyrylamino]-4-methyl-pentanoic acid
956048-73-0 [RN]
AC1LWX3C
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.555
    Molar Refractivity: 97.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): -0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.68
    ACD/LogD (pH 7.4): -1.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 116 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 302.2±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-015  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  12.26
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -16.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8517
   Biowin2 (Non-Linear Model)     :   0.7334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8971  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2157
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8824
 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):  2.83E-010 Pa (2.12E-012 mm Hg)
  Log Koa (Koawin est  ): 19.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+004 
       Octanol/air (Koa) model:  6.81E+006 
   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 =  72.6161 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.768 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    :  42.49
      Log Koc:  1.628 

 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: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.346E+015  hours   (5.607E+013 days)
    Half-Life from Model Lake : 1.468E+016  hours   (6.117E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       5.66e-006       3.54         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.281           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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