ChemSpider 2D Image | Cuscuta propenamide 1 | C18H19NO4

Cuscuta propenamide 1

  • Molecular FormulaC18H19NO4
  • Average mass313.348 Da
  • Monoisotopic mass313.131409 Da
  • ChemSpider ID8578720

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4-Dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(3,4-Dihydroxyphényl)-N-[2-(4-méthoxyphényl)éthyl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-, (2E)- [ACD/Index Name]
Cuscuta propenamide 1
(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
(E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
1538555-22-4 [RN]
189307-47-9 [RN]
7'-(3',4'-dihydroxyphenyl)-N-[(4-methoxyphenyl)ethyl]propenamide
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  • Miscellaneous

    • Chemical Class:

      An enamide obtained by the formal condensation of 4-methoxyphenylethylamine with <stereo>trans</stereo>-caffeic acid. It is isolated from <ital>Cuscuta reflexa</ital> and displays strong inhibitory ac tivity against <stereo>alpha</stereo>-glucosidase (EC 3.2.1.20). ChEBI CHEBI:65700
      An enamide obtained by the formal condensation of 4-methoxyphenylethylamine with trans-caffeic acid. It is isolated from Cuscuta reflexa and displays strong inhibitory ac; tivity against alpha-glucosi dase (EC 3.2.1.20). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65700
      An enamide obtained by the formal condensation of 4-methoxyphenylethylamine with trans-caffeic acid. It is isolated from Cuscuta reflexa and displays strong inhibitory activity against alpha-glucosida se (EC 3.2.1.20). ChEBI CHEBI:65700

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

Density: 1.2±0.1 g/cm3
Boiling Point: 603.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 318.7±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.20
ACD/KOC (pH 5.5): 454.27
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.59
ACD/KOC (pH 7.4): 446.58
Polar Surface Area: 79 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 250.9±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  231.4
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1926.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.800E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -17.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2267
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2943
   Biowin6 (MITI Non-Linear Model):   0.1079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3828
 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):  1.76E-008 Pa (1.32E-010 mm Hg)
  Log Koa (Koawin est  ): 20.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  170 
       Octanol/air (Koa) model:  6.15E+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 =  79.9778 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  82.6378 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.605 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.553 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    :  8.633E+004
      Log Koc:  4.936 

 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 = 1.307 (BCF = 20.3)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.604E+016  hours   (1.085E+015 days)
    Half-Life from Model Lake : 2.841E+017  hours   (1.184E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       3.18e-009       2.86         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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