ChemSpider 2D Image | (2E)-3-(2-Furyl)-N-[2-(1-pyrrolidinyl)-5-(trifluoromethyl)phenyl]acrylamide | C18H17F3N2O2

(2E)-3-(2-Furyl)-N-[2-(1-pyrrolidinyl)-5-(trifluoromethyl)phenyl]acrylamide

  • Molecular FormulaC18H17F3N2O2
  • Average mass350.335 Da
  • Monoisotopic mass350.124207 Da
  • ChemSpider ID4754773

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Furyl)-N-[2-(1-pyrrolidinyl)-5-(trifluormethyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(2-Furyl)-N-[2-(1-pyrrolidinyl)-5-(trifluoromethyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(2-Furyl)-N-[2-(1-pyrrolidinyl)-5-(trifluorométhyl)phényl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(2-Furyl)-N-[2-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]acrylamide
2-Propenamide, 3-(2-furanyl)-N-[2-(1-pyrrolidinyl)-5-(trifluoromethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-(furan-2-yl)-N-[2-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
(E)-3-(furan-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
3-Furan-2-yl-N-(2-pyrrolidin-1-yl-5-trifluoromethyl-phenyl)-acrylamide
755015-77-1 [RN]

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

ZINC04109788 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 495.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 253.2±28.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 88.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1509.87
    ACD/KOC (pH 5.5): 6520.18
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1544.32
    ACD/KOC (pH 7.4): 6668.96
    Polar Surface Area: 45 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 262.2±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-009  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  0.9506
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.992E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -9.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0652
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6030  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9853  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0956
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0063
 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):  4.65E-005 Pa (3.49E-007 mm Hg)
  Log Koa (Koawin est  ): 13.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0645 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.7 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.5620 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 124.2220 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.056 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.033 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.352E+005
      Log Koc:  5.131 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.737 (BCF = 545.8)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.025E+007  hours   (2.927E+006 days)
    Half-Life from Model Lake : 7.663E+008  hours   (3.193E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.000105        1.95         1000       
   Water     3.63            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  5.01            3.89e+004    0          
     Persistence Time: 8.5e+003 hr

    Click to predict properties on the Chemicalize site


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