ChemSpider 2D Image | N-[(2Z)-2-Acetamido-3-(2-furyl)-2-propenoyl]-L-tyrosine | C18H18N2O6

N-[(2Z)-2-Acetamido-3-(2-furyl)-2-propenoyl]-L-tyrosine

  • Molecular FormulaC18H18N2O6
  • Average mass358.345 Da
  • Monoisotopic mass358.116486 Da
  • ChemSpider ID4947581

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Tyrosine, N-[(2Z)-2-(acetylamino)-3-(2-furanyl)-1-oxo-2-propen-1-yl]- [ACD/Index Name]
N-[(2Z)-2-Acetamido-3-(2-furyl)-2-propenoyl]-L-tyrosin [German] [ACD/IUPAC Name]
N-[(2Z)-2-Acetamido-3-(2-furyl)-2-propenoyl]-L-tyrosine [ACD/IUPAC Name]
N-[(2Z)-2-Acétamido-3-(2-furyl)-2-propenoyl]-L-tyrosine [French] [ACD/IUPAC Name]
(2S)-2-[(2Z)-2-ACETAMIDO-3-(FURAN-2-YL)PROP-2-ENAMIDO]-3-(4-HYDROXYPHENYL)PROPANOIC ACID
68762-71-0 [RN]
Acetyldehydro-3-(2-furyl)-ala-tyr
L-Tyrosine, N-(N-acetyl-2,3-didehydro-3-(2-furanyl)alanyl)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 746.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 405.2±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 261.5±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-015  (Modified Grain method)
    Subcooled liquid VP: 5.89E-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):  1782
       log Kow used: 1.25 (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:
       Phenols-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.699E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -18.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2404
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6450  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0983  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1024
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1409
 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):  7.85E-011 Pa (5.89E-013 mm Hg)
  Log Koa (Koawin est  ): 19.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E+004 
       Octanol/air (Koa) model:  5.06E+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 = 117.1769 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  3682
      Log Koc:  3.566 

 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: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.253E+016  hours   (2.189E+015 days)
    Half-Life from Model Lake :  5.73E+017  hours   (2.388E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       7.61e-007       1.88         1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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