ChemSpider 2D Image | Ethyl (2E)-3-{3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl}-2-cyanoacrylate | C22H22ClNO6

Ethyl (2E)-3-{3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl}-2-cyanoacrylate

  • Molecular FormulaC22H22ClNO6
  • Average mass431.866 Da
  • Monoisotopic mass431.113556 Da
  • ChemSpider ID17517147
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-{3-Chloro-5-méthoxy-4-[2-(3-méthoxyphénoxy)éthoxy]phényl}-2-cyanoacrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyano-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-3-{3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl}-2-cyanoacrylate [ACD/IUPAC Name]
Ethyl-(2E)-3-{3-chlor-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl}-2-cyanacrylat [German] [ACD/IUPAC Name]
(E)-ethyl 3-(3-chloro-5-methoxy-4-(2-(3-methoxyphenoxy)ethoxy)phenyl)-2-cyanoacrylate
3-{3-Chloro-5-methoxy-4-[2-(3-methoxy-phenoxy)-ethoxy]-phenyl}-2-cyano-acrylic acid ethyl ester
340801-88-9 [RN]
ethyl (2E)-3-{3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl}-2-cyanoprop-2-enoate
ethyl (E)-3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 602.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.4±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4557.85
ACD/KOC (pH 5.5): 14472.16
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4557.85
ACD/KOC (pH 7.4): 14472.16
Polar Surface Area: 87 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 345.5±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-011  (Modified Grain method)
    Subcooled liquid VP: 5.75E-009 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):  0.04213
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.557E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -12.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3683
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8635  (months      )
   Biowin4 (Primary Survey Model) :   3.5315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8348
   Biowin6 (MITI Non-Linear Model):   0.4765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5109
 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):  7.67E-007 Pa (5.75E-009 mm Hg)
  Log Koa (Koawin est  ): 17.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91 
       Octanol/air (Koa) model:  7.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.2029 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.057E+005
      Log Koc:  5.024 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.265 (BCF = 1841)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+011  hours   (4.694E+009 days)
    Half-Life from Model Lake : 1.229E+012  hours   (5.121E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       9.17e-006       1.15         1000       
   Water     5.55            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  23.4            1.3e+004     0          
     Persistence Time: 3.7e+003 hr




                    

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