ChemSpider 2D Image | 3-Chloro-N-[(2E)-4-methoxy-4-oxo-2-butenoyl]-L-tyrosine | C14H14ClNO6

3-Chloro-N-[(2E)-4-methoxy-4-oxo-2-butenoyl]-L-tyrosine

  • Molecular FormulaC14H14ClNO6
  • Average mass327.717 Da
  • Monoisotopic mass327.050964 Da
  • ChemSpider ID9913640

  • 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

3-Chlor-N-[(2E)-4-methoxy-4-oxo-2-butenoyl]-L-tyrosin [German] [ACD/IUPAC Name]
3-Chloro-N-[(2E)-4-methoxy-4-oxo-2-butenoyl]-L-tyrosine [ACD/IUPAC Name]
3-Chloro-N-[(2E)-4-méthoxy-4-oxo-2-butenoyl]-L-tyrosine [French] [ACD/IUPAC Name]
3-Chloro-N-[(2e)-4-Methoxy-4-Oxobut-2-Enoyl]-L-Tyrosine
L-Tyrosine, 3-chloro-N-[(2E)-4-methoxy-1,4-dioxo-2-buten-1-yl]- [ACD/Index Name]
(+)-Xylariamide A
(2S)-3-(3-chloro-4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
852690-88-1 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463134/
PMX

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

Density: 1.4±0.1 g/cm3
Boiling Point: 588.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 309.8±30.1 °C
Index of Refraction: 1.588
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -2.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 229.7±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-012  (Modified Grain method)
    Subcooled liquid VP: 8.46E-010 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):  508.2
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.932e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.422E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -18.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0366
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7005  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0007  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3902
   Biowin6 (MITI Non-Linear Model):   0.1206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4953
 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):  1.13E-007 Pa (8.46E-010 mm Hg)
  Log Koa (Koawin est  ): 20.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.6 
       Octanol/air (Koa) model:  3.25E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6279 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  34.5589 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.817 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.714 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.8
      Log Koc:  2.120 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.256E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.553  days   
  Kb Half-Life at pH 7:     355.535  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.453E+016  hours   (1.856E+015 days)
    Half-Life from Model Lake : 4.858E+017  hours   (2.024E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       3.4e-010        7.45         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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