ChemSpider 2D Image | (2E)-N-(5-Chloro-2-methoxyphenyl)-2-cyano-3-{3-methoxy-4-[2-(1-piperidinyl)ethoxy]phenyl}acrylamide | C25H28ClN3O4

(2E)-N-(5-Chloro-2-methoxyphenyl)-2-cyano-3-{3-methoxy-4-[2-(1-piperidinyl)ethoxy]phenyl}acrylamide

  • Molecular FormulaC25H28ClN3O4
  • Average mass469.961 Da
  • Monoisotopic mass469.176819 Da
  • ChemSpider ID4782119

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(5-Chlor-2-methoxyphenyl)-2-cyan-3-{3-methoxy-4-[2-(1-piperidinyl)ethoxy]phenyl}acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(5-Chloro-2-methoxyphenyl)-2-cyano-3-{3-methoxy-4-[2-(1-piperidinyl)ethoxy]phenyl}acrylamide [ACD/IUPAC Name]
(2E)-N-(5-Chloro-2-méthoxyphényl)-2-cyano-3-{3-méthoxy-4-[2-(1-pipéridinyl)éthoxy]phényl}acrylamide [French] [ACD/IUPAC Name]
(2E)-N-(5-Chloro-2-methoxyphenyl)-2-cyano-3-{3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}acrylamide
2-Propenamide, N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[3-methoxy-4-[2-(1-piperidinyl)ethoxy]phenyl]-, (2E)- [ACD/Index Name]
(2E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[3-methoxy-4-(2-piperidylethoxy)phenyl]prop-2-enamide
(2E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-{3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}prop-2-enamide
MFCD03466348
N-(5-Chloro-2-methoxy-phenyl)-2-cyano-3-[3-methoxy-4-(2-piperidin-1-yl-ethoxy)-phenyl]-acrylamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 675.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 362.5±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 129.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 3.95
ACD/KOC (pH 5.5): 14.99
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 151.50
ACD/KOC (pH 7.4): 574.11
Polar Surface Area: 84 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 375.1±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-015  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  0.1402
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.142E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -17.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0490
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3882  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0879  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2731
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0282
 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):  7.93E-010 Pa (5.95E-012 mm Hg)
  Log Koa (Koawin est  ): 22.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E+003 
       Octanol/air (Koa) model:  3.24E+009 
   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 = 178.9876 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  1.51E+005
      Log Koc:  5.179 

 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 = 2.577 (BCF = 377.9)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.755E+016  hours   (1.565E+015 days)
    Half-Life from Model Lake : 4.097E+017  hours   (1.707E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       1.64e-008       1.43         1000       
   Water     3.81            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  3.2             3.89e+004    0          
     Persistence Time: 8.34e+003 hr

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