ChemSpider 2D Image | (2Z)-2-Cyano-3-(4-ethoxy-2-hydroxyphenyl)-N-(5-quinolinyl)acrylamide | C21H17N3O3

(2Z)-2-Cyano-3-(4-ethoxy-2-hydroxyphenyl)-N-(5-quinolinyl)acrylamide

  • Molecular FormulaC21H17N3O3
  • Average mass359.378 Da
  • Monoisotopic mass359.126984 Da
  • ChemSpider ID1847604

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Cyano-3-(4-éthoxy-2-hydroxyphényl)-N-(5-quinoléinyl)acrylamide [French] [ACD/IUPAC Name]
(2Z)-2-Cyano-3-(4-ethoxy-2-hydroxyphenyl)-N-(5-quinolinyl)acrylamide [ACD/IUPAC Name]
(2Z)-N-(5-Chinolinyl)-2-cyan-3-(4-ethoxy-2-hydroxyphenyl)acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-3-(4-ethoxy-2-hydroxyphenyl)-N-5-quinolinyl-, (2Z)- [ACD/Index Name]

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

ZINC03357951 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 676.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 363.1±31.5 °C
Index of Refraction: 1.714
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 159.19
ACD/KOC (pH 5.5): 1285.64
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 108.01
ACD/KOC (pH 7.4): 872.28
Polar Surface Area: 95 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 267.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-015  (Modified Grain method)
    Subcooled liquid VP: 3.74E-012 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):  8.869
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.09 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Phenols
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.017E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -19.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3413
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2307
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4590
 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):  4.99E-010 Pa (3.74E-012 mm Hg)
  Log Koa (Koawin est  ): 23.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E+003 
       Octanol/air (Koa) model:  7.55E+010 
   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 = 411.1798 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.729 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  2.641E+005
      Log Koc:  5.422 

 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 = 2.097 (BCF = 125.1)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.274E+018  hours   (1.364E+017 days)
    Half-Life from Model Lake : 3.572E+019  hours   (1.488E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       1.07e-009       0.623        1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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