ChemSpider 2D Image | 3-(Diethylamino)-2,2-dimethylpropyl 5-[4-(trifluoromethyl)phenyl]-2-furoate | C21H26F3NO3

3-(Diethylamino)-2,2-dimethylpropyl 5-[4-(trifluoromethyl)phenyl]-2-furoate

  • Molecular FormulaC21H26F3NO3
  • Average mass397.431 Da
  • Monoisotopic mass397.186493 Da
  • ChemSpider ID8106314

More details:






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

2-Furancarboxylic acid, 5-[4-(trifluoromethyl)phenyl]-, 3-(diethylamino)-2,2-dimethylpropyl ester [ACD/Index Name]
3-(Diethylamino)-2,2-dimethylpropyl 5-[4-(trifluoromethyl)phenyl]-2-furoate [ACD/IUPAC Name]
3-(Diethylamino)-2,2-dimethylpropyl-5-[4-(trifluormethyl)phenyl]-2-furoat [German] [ACD/IUPAC Name]
5-[4-(Trifluorométhyl)phényl]-2-furoate de 3-(diéthylamino)-2,2-diméthylpropyle [French] [ACD/IUPAC Name]
3-DIETHYLAMINO-2,2-DIMETHYLPROPYL 5-(4-TRIFLUOROMETHYLPHENYL)-2-FUROATE
73269-30-4 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 452.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.4±28.7 °C
Index of Refraction: 1.490
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 6.29
ACD/KOC (pH 5.5): 17.24
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 22.81
ACD/KOC (pH 7.4): 62.51
Polar Surface Area: 43 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 348.3±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-007  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  0.4227
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.796E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -5.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1771
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4812  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7874  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1570
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1881
 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):  0.000637 Pa (4.78E-006 mm Hg)
  Log Koa (Koawin est  ): 11.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00471 
       Octanol/air (Koa) model:  0.0501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.8 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9890 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.627E+005
      Log Koc:  5.882 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.273E-002  L/mol-sec
  Kb Half-Life at pH 8:     245.122  days   
  Kb Half-Life at pH 7:       6.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.703 (BCF = 5052)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.859E+004  hours   (774.5 days)
    Half-Life from Model Lake : 2.029E+005  hours   (8456 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.0196          4.75         1000       
   Water     2.02            4.32e+003    1000       
   Soil      56.3            8.64e+003    1000       
   Sediment  41.6            3.89e+004    0          
     Persistence Time: 8.7e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement