ChemSpider 2D Image | Methyl (2Z)-2-[2-({[2-isopropoxy-6-(trifluoromethyl)-4-pyrimidinyl]oxy}methyl)phenyl]-3-methoxyacrylate | C20H21F3N2O5

Methyl (2Z)-2-[2-({[2-isopropoxy-6-(trifluoromethyl)-4-pyrimidinyl]oxy}methyl)phenyl]-3-methoxyacrylate

  • Molecular FormulaC20H21F3N2O5
  • Average mass426.386 Da
  • Monoisotopic mass426.140259 Da
  • ChemSpider ID8399790

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[2-({[2-Isopropoxy-6-(trifluorométhyl)-4-pyrimidinyl]oxy}méthyl)phényl]-3-méthoxyacrylate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-(methoxymethylene)-2-[[[2-(1-methylethoxy)-6-(trifluoromethyl)-4-pyrimidinyl]oxy]methyl]-, methyl ester, (αZ)- [ACD/Index Name]
Methyl (2Z)-2-[2-({[2-isopropoxy-6-(trifluoromethyl)-4-pyrimidinyl]oxy}methyl)phenyl]-3-methoxyacrylate [ACD/IUPAC Name]
Methyl-(2Z)-2-[2-({[2-isopropoxy-6-(trifluormethyl)-4-pyrimidinyl]oxy}methyl)phenyl]-3-methoxyacrylat [German] [ACD/IUPAC Name]
229977-93-9 [RN]
Benzeneacetic acid,a-(methoxymethylene)-2-[[[2-(1-methylethoxy)-6-(trifluoromethyl)-4-pyrimidinyl]oxy]methyl]-, methyl ester, (aE)-
fluacrypyrim [BSI] [ISO]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 529.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.3±32.9 °C
Index of Refraction: 1.513
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 628.95
ACD/KOC (pH 5.5): 3506.33
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 628.95
ACD/KOC (pH 7.4): 3506.33
Polar Surface Area: 80 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 338.7±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 6.5E-007 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):  0.2086
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.649 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 :   7.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.550E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -8.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1148
   Biowin2 (Non-Linear Model)     :   0.0274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7592  (months      )
   Biowin4 (Primary Survey Model) :   3.3316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1740
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0646
 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):  8.67E-005 Pa (6.5E-007 mm Hg)
  Log Koa (Koawin est  ): 13.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0346 
       Octanol/air (Koa) model:  3.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.556 
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2412 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.909 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): 0.645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2104
      Log Koc:  3.323 

 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 = 2.909 (BCF = 810.4)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.612E+007  hours   (6.717E+005 days)
    Half-Life from Model Lake : 1.759E+008  hours   (7.327E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.000842        1.55         1000       
   Water     7.28            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.1            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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