ChemSpider 2D Image | trans-Clovamide | C18H17NO7

trans-Clovamide

  • Molecular FormulaC18H17NO7
  • Average mass359.330 Da
  • Monoisotopic mass359.100494 Da
  • ChemSpider ID5005898

  • 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

53755-02-5 [RN]
L-Tyrosine, N-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-3-hydroxy- [ACD/Index Name]
N-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-3-hydroxy-L-tyrosin [German] [ACD/IUPAC Name]
N-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-3-hydroxy-L-tyrosine [ACD/IUPAC Name]
N-[(2E)-3-(3,4-Dihydroxyphényl)-2-propenoyl]-3-hydroxy-L-tyrosine [French] [ACD/IUPAC Name]
N-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxy-L-tyrosine
trans-Clovamide
(2S)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]propanoic acid
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enyl]amino]propanoic acid
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]amino]propionic acid
More...

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

973626KV9L [DBID]
UNII:973626KV9L [DBID]
UNII-973626KV9L [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 777.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 118.6±3.0 kJ/mol
    Flash Point: 423.7±32.9 °C
    Index of Refraction: 1.723
    Molar Refractivity: 93.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 6
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 0.84
    ACD/LogD (pH 5.5): -1.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 147 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 84.8±3.0 dyne/cm
    Molar Volume: 235.3±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-017  (Modified Grain method)
    Subcooled liquid VP: 2.9E-014 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):  2089
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28356 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 :   1.08E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -28.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3772
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8661  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0105  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1631
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2294
 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):  3.87E-012 Pa (2.9E-014 mm Hg)
  Log Koa (Koawin est  ): 29.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E+005 
       Octanol/air (Koa) model:  8.22E+016 
   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 = 113.3880 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 116.0480 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.132 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.106 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    :  2.845E+004
      Log Koc:  4.454 

 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: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+027  hours   (4.282E+025 days)
    Half-Life from Model Lake : 1.121E+028  hours   (4.671E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.45e-015       2.08         1000       
   Water     33              360          1000       
   Soil      66.9            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 621 hr

    Click to predict properties on the Chemicalize site


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