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Search term: MF = 'C_{26}H_{30}ClNO_{5}'
ChemSpider 2D Image | Ethyl (2E)-3-{4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl}-2-cyanoacrylate | C26H30ClNO5

Ethyl (2E)-3-{4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl}-2-cyanoacrylate

  • Molecular FormulaC26H30ClNO5
  • Average mass471.973 Da
  • Monoisotopic mass471.181244 Da
  • ChemSpider ID17517152

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3-Chloro-5-éthoxy-4-{2-[4-(2-méthyl-2-propanyl)phénoxy]éthoxy}phényl)-2-cyanoacrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[3-chloro-4-[2-[4-(1,1-dimethylethyl)phenoxy]ethoxy]-5-ethoxyphenyl]-2-cyano-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-3-(3-chloro-5-ethoxy-4-{2-[4-(2-methyl-2-propanyl)phenoxy]ethoxy}phenyl)-2-cyanoacrylate [ACD/IUPAC Name]
Ethyl (2E)-3-{4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl}-2-cyanoacrylate
Ethyl-(2E)-3-(3-chlor-5-ethoxy-4-{2-[4-(2-methyl-2-propanyl)phenoxy]ethoxy}phenyl)-2-cyanacrylat [German] [ACD/IUPAC Name]
(E)-ethyl 3-(4-(2-(4-(tert-butyl)phenoxy)ethoxy)-3-chloro-5-ethoxyphenyl)-2-cyanoacrylate
3-{4-[2-(4-tert-Butyl-phenoxy)-ethoxy]-3-chloro-5-ethoxy-phenyl}-2-cyano-acrylic acid ethyl ester
350822-60-5 [RN]
ethyl (2E)-3-{4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl}-2-cyanoprop-2-enoate
ethyl (E)-3-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enoate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 611.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.7±31.5 °C
    Index of Refraction: 1.554
    Molar Refractivity: 129.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 6.87
    ACD/LogD (pH 5.5): 6.51
    ACD/BCF (pH 5.5): 52626.71
    ACD/KOC (pH 5.5): 83372.15
    ACD/LogD (pH 7.4): 6.51
    ACD/BCF (pH 7.4): 52626.71
    ACD/KOC (pH 7.4): 83372.15
    Polar Surface Area: 78 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 404.6±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) =  7.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.0002456
       log Kow used: 7.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012458 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 :   6.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.025E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.47  (KowWin est)
  Log Kaw used:  -10.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0334
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6209  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2431  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6381
   Biowin6 (MITI Non-Linear Model):   0.1535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1345
 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):  2E-007 Pa (1.5E-009 mm Hg)
  Log Koa (Koawin est  ): 18.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15 
       Octanol/air (Koa) model:  2.83E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3187 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.965 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.444E+005
      Log Koc:  5.648 

 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 = 4.167 (BCF = 1.47e+004)
       log Kow used: 7.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.032E+009  hours   (8.466E+007 days)
    Half-Life from Model Lake : 2.217E+010  hours   (9.236E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.000511        3.87         1000       
   Water     0.616           4.32e+003    1000       
   Soil      52.5            8.64e+003    1000       
   Sediment  46.9            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

    Click to predict properties on the Chemicalize site


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