ChemSpider 2D Image | Methyl N-(9H-beta-carbolin-3-ylcarbonyl)-L-leucinate | C19H21N3O3

Methyl N-(9H-β-carbolin-3-ylcarbonyl)-L-leucinate

  • Molecular FormulaC19H21N3O3
  • Average mass339.388 Da
  • Monoisotopic mass339.158295 Da
  • ChemSpider ID2339979

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Leucine, N-(9H-pyrido[3,4-b]indol-3-ylcarbonyl)-, methyl ester [ACD/Index Name]
Methyl N-(9H-β-carbolin-3-ylcarbonyl)-L-leucinate [ACD/IUPAC Name]
Methyl-N-(9H-β-carbolin-3-ylcarbonyl)-L-leucinat [German] [ACD/IUPAC Name]
N-(9H-β-Carbolin-3-ylcarbonyl)-L-leucinate de méthyle [French] [ACD/IUPAC Name]
(S)-methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carboxamido)pentanoate
110672-77-0 [RN]
Leu-b-ccme
LEUCINAMIDE-SS-CARBOLINE-3-CARBOXYLATE METHYL ESTER
Leucinamide-β-carboline-3-carboxylate methyl ester
L-Leucine, N-(9H-pyrido(3,4-b)indol-3-ylcarbonyl)-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06624060 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 611.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.8±28.7 °C
    Index of Refraction: 1.634
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 113.26
    ACD/KOC (pH 5.5): 952.02
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 147.68
    ACD/KOC (pH 7.4): 1241.35
    Polar Surface Area: 84 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 272.8±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-011  (Modified Grain method)
    Subcooled liquid VP: 6.39E-009 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):  0.8228
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1117.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.546E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -14.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5820
   Biowin2 (Non-Linear Model)     :   0.8045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1860  (months      )
   Biowin4 (Primary Survey Model) :   3.6653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0198
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3137
 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):  8.52E-007 Pa (6.39E-009 mm Hg)
  Log Koa (Koawin est  ): 17.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52 
       Octanol/air (Koa) model:  1.92E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.6936 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3880
      Log Koc:  3.589 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.852 (BCF = 71.15)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.691E+013  hours   (7.044E+011 days)
    Half-Life from Model Lake : 1.844E+014  hours   (7.685E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       6.45e-008       1.89         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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