ChemSpider 2D Image | Methyl (2E)-3-methoxy-2-(2-{4-[2-(trifluoromethyl)phenyl]butyl}phenyl)acrylate | C22H23F3O3

Methyl (2E)-3-methoxy-2-(2-{4-[2-(trifluoromethyl)phenyl]butyl}phenyl)acrylate

  • Molecular FormulaC22H23F3O3
  • Average mass392.411 Da
  • Monoisotopic mass392.159943 Da
  • ChemSpider ID9969515

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Méthoxy-2-(2-{4-[2-(trifluorométhyl)phényl]butyl}phényl)acrylate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-(methoxymethylene)-2-[4-[2-(trifluoromethyl)phenyl]butyl]-, methyl ester, (αE)- [ACD/Index Name]
Methyl (2E)-3-methoxy-2-(2-{4-[2-(trifluoromethyl)phenyl]butyl}phenyl)acrylate [ACD/IUPAC Name]
methyl (2E)-3-methoxy-2-(2-{4-[2-(trifluoromethyl)phenyl]butyl}phenyl)prop-2-enoate
Methyl-(2E)-3-methoxy-2-(2-{4-[2-(trifluormethyl)phenyl]butyl}phenyl)acrylat [German] [ACD/IUPAC Name]
3-Methoxy-2-{2-[4-(2-trifluoromethyl-phenyl)-butyl]-phenyl}-acrylic acid methyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 471.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 230.1±23.6 °C
Index of Refraction: 1.517
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16078.48
ACD/KOC (pH 5.5): 35679.38
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16078.48
ACD/KOC (pH 7.4): 35679.38
Polar Surface Area: 36 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 336.7±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-007  (Modified Grain method)
    Subcooled liquid VP: 3.18E-006 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):  0.01316
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.006326 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.552E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -4.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0235
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8009  (months      )
   Biowin4 (Primary Survey Model) :   3.0893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0022
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4370
 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):  0.000424 Pa (3.18E-006 mm Hg)
  Log Koa (Koawin est  ): 10.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00708 
       Octanol/air (Koa) model:  0.0188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.204 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  0.601 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2394 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.505 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.46E+005
      Log Koc:  5.164 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.181 (BCF = 1.517e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1666  hours   (69.42 days)
    Half-Life from Model Lake : 1.834E+004  hours   (764.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.0187          1.72         1000       
   Water     2.19            1.44e+003    1000       
   Soil      33.7            2.88e+003    1000       
   Sediment  64.1            1.3e+004     0          
     Persistence Time: 4.2e+003 hr

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