ChemSpider 2D Image | Falgpa | C23H32N4O7

Falgpa

  • Molecular FormulaC23H32N4O7
  • Average mass476.523 Da
  • Monoisotopic mass476.227112 Da
  • ChemSpider ID4943916

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

78832-65-2 [RN]
Falgpa
L-Alanine, N-[(2E)-3-(2-furanyl)-1-oxo-2-propen-1-yl]-L-leucylglycyl-L-prolyl- [ACD/Index Name]
MFCD00133552
N-[(2E)-3-(2-Furyl)-2-propenoyl]-L-leucylglycyl-L-prolyl-L-alanin [German] [ACD/IUPAC Name]
N-[(2E)-3-(2-Furyl)-2-propenoyl]-L-leucylglycyl-L-prolyl-L-alanine [ACD/IUPAC Name]
N-[(2E)-3-(2-Furyl)-2-propenoyl]-L-leucylglycyl-L-prolyl-L-alanine [French] [ACD/IUPAC Name]
N-[3-(2-FURYL)ACRYLOYL]-LEU-GLY-PRO-ALA
N-[3-(2-Furyl)acryloyl]-L-leucyl-glycyl-L-prolyl-L-alanine
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 859.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 130.9±3.0 kJ/mol
    Flash Point: 473.8±34.3 °C
    Index of Refraction: 1.564
    Molar Refractivity: 122.2±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 4
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): -1.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 158 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 375.4±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  787.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-019  (Modified Grain method)
    Subcooled liquid VP: 7.08E-016 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):  472.2
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.992E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -22.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4340
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2939  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.3675  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0388
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6869
 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):  9.44E-014 Pa (7.08E-016 mm Hg)
  Log Koa (Koawin est  ): 23.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E+007 
       Octanol/air (Koa) model:  5.22E+010 
   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 = 124.8622 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 127.5222 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.028 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.007 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.506E+005
      Log Koc:  5.178 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.532E+021  hours   (1.888E+020 days)
    Half-Life from Model Lake : 4.944E+022  hours   (2.06E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.52e-008       1.91         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 994 hr

    Click to predict properties on the Chemicalize site


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