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Search term: MF = 'C_{20}H_{17}F_{3}N_{2}O_{5}'
ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-2-oxoethyl [2-(trifluoromethyl)-1H-benzimidazol-1-yl]acetate | C20H17F3N2O5

2-(3,4-Dimethoxyphenyl)-2-oxoethyl [2-(trifluoromethyl)-1H-benzimidazol-1-yl]acetate

  • Molecular FormulaC20H17F3N2O5
  • Average mass422.355 Da
  • Monoisotopic mass422.108948 Da
  • ChemSpider ID4042947

More details:

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

[2-(Trifluorométhyl)-1H-benzimidazol-1-yl]acétate de 2-(3,4-diméthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
1H-Benzimidazole-1-acetic acid, 2-(trifluoromethyl)-, 2-(3,4-dimethoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
2-(3,4-Dimethoxyphenyl)-2-oxoethyl [2-(trifluoromethyl)-1H-benzimidazol-1-yl]acetate [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-2-oxoethyl-[2-(trifluormethyl)-1H-benzimidazol-1-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 536.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.4±30.1 °C
Index of Refraction: 1.555
Molar Refractivity: 99.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 270.65
ACD/KOC (pH 5.5): 1917.35
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 270.70
ACD/KOC (pH 7.4): 1917.71
Polar Surface Area: 80 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 310.7±7.0 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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-011  (Modified Grain method)
    Subcooled liquid VP: 6.6E-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):  9.548
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1667 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.840E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -10.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4709
   Biowin2 (Non-Linear Model)     :   0.3693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7543  (months      )
   Biowin4 (Primary Survey Model) :   3.3249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5169
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1969
 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):  8.8E-007 Pa (6.6E-009 mm Hg)
  Log Koa (Koawin est  ): 13.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41 
       Octanol/air (Koa) model:  6.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2623 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2438
      Log Koc:  3.387 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.349E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.395  days   
  Kb Half-Life at pH 7:      23.954  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.594 (BCF = 3.928)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.253E+009  hours   (9.389E+007 days)
    Half-Life from Model Lake : 2.458E+010  hours   (1.024E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.000565        9.42         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.18            1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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