ChemSpider 2D Image | N-[(2Z)-2-Acetamido-3-(2-thienyl)-2-propenoyl]-L-tyrosine | C18H18N2O5S

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

  • Molecular FormulaC18H18N2O5S
  • Average mass374.411 Da
  • Monoisotopic mass374.093628 Da
  • ChemSpider ID4944674

  • 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)-1-oxo-3-(2-thienyl)-2-propen-1-yl]- [ACD/Index Name]
N-[(2Z)-2-Acetamido-3-(2-thienyl)-2-propenoyl]-L-tyrosin [German] [ACD/IUPAC Name]
N-[(2Z)-2-Acetamido-3-(2-thienyl)-2-propenoyl]-L-tyrosine [ACD/IUPAC Name]
N-[(2Z)-2-Acétamido-3-(2-thiényl)-2-propenoyl]-L-tyrosine [French] [ACD/IUPAC Name]
(2S)-2-[(2Z)-2-ACETAMIDO-3-(THIOPHEN-2-YL)PROP-2-ENAMIDO]-3-(4-HYDROXYPHENYL)PROPANOIC ACID
68762-78-7 [RN]
Acetyldehydro-3-(2-thienyl)-ala-tyr
L-Tyrosine, N-(N-acetyl-2,3-didehydro-3-(2-thienyl)alanyl)-
N-(2-Acetylamino-3-(2-thienyl)-2-propenoyl)tyrosine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 773.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.1±3.0 kJ/mol
Flash Point: 421.5±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 64.8±3.0 dyne/cm
Molar Volume: 268.2±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-016  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  586.4
       log Kow used: 1.70 (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
       Thiophenes-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.092E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -18.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2328
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6095  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0751  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0547
   Biowin6 (MITI Non-Linear Model):   0.0144
 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):  1.43E-011 Pa (1.07E-013 mm Hg)
  Log Koa (Koawin est  ): 20.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+005 
       Octanol/air (Koa) model:  2.62E+007 
   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 =  88.0602 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.458 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: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.851E+016  hours   (4.105E+015 days)
    Half-Life from Model Lake : 1.075E+018  hours   (4.478E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       2.15e-006       2.38         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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