ChemSpider 2D Image | L-Prolyl-L-leucine | C17H17NO3

L-Prolyl-L-leucine

  • Molecular FormulaC17H17NO3
  • Average mass283.322 Da
  • Monoisotopic mass283.120850 Da
  • ChemSpider ID611673

More details:

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

142730-53-8 [RN]
1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxaldehyde, 2,3,6,7-tetrahydro-9-methyl-11-oxo- [ACD/Index Name]
2,3,6,7-Tetrahydro-9-methyl-11-oxo-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizine-10-carboxaldehyde
6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0²,?.0¹³,¹?]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde
9-Methyl-11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]chinolin-10-carbaldehyd [German] [ACD/IUPAC Name]
9-Méthyl-11-oxo-2,3,6,7-tétrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoléine-10-carbaldéhyde [French] [ACD/IUPAC Name]
9-Methyl-11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carbaldehyde [ACD/IUPAC Name]
L-Prolyl-L-leucine [ACD/IUPAC Name]
8-Methyl-10-oxo-2,3,5,6-tetrahydro-1 H ,4 H ,10 H-11-oxa-3a-aza-benzo[ de ]anthracene-9-carbaldehyde
8-Methyl-10-oxo-2,3,5,6-tetrahydro-1H,4H,10H -11-oxa-3a-aza-benzo[de]anthracene-9-carbaldehyde
More...

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

A2167/0091021 [DBID]
AG-690/34553023 [DBID]
BAS 01218060 [DBID]
BIM-0005249.P001 [DBID]
CBMicro_005372 [DBID]
MFCD01076737 [DBID]
ZINC00083132 [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: 552.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 287.9±30.1 °C
    Index of Refraction: 1.647
    Molar Refractivity: 77.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 156.55
    ACD/KOC (pH 5.5): 1094.98
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 280.25
    ACD/KOC (pH 7.4): 1960.23
    Polar Surface Area: 47 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 59.8±5.0 dyne/cm
    Molar Volume: 212.1±5.0 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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-008  (Modified Grain method)
    Subcooled liquid VP: 7.05E-007 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):  31.45
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  386.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.885E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -8.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9755
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5157
   Biowin6 (MITI Non-Linear Model):   0.3853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8430
 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):  9.4E-005 Pa (7.05E-007 mm Hg)
  Log Koa (Koawin est  ): 11.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  0.202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.535 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2165 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.828 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.184000 E-17 cm3/molecule-sec
      Half-Life =     0.525 Days (at 7E11 mol/cm3)
      Half-Life =     12.593 Hrs
   Fraction sorbed to airborne particulates (phi): 0.627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.6
      Log Koc:  2.514 

 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 = 1.724 (BCF = 52.91)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.352E+007  hours   (9.8E+005 days)
    Half-Life from Model Lake : 2.566E+008  hours   (1.069E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.000803        2.83         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.396           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement