ChemSpider 2D Image | (2E)-3-(4-Fluorophenyl)-N,N-diisobutylacrylamide | C17H24FNO

(2E)-3-(4-Fluorophenyl)-N,N-diisobutylacrylamide

  • Molecular FormulaC17H24FNO
  • Average mass277.377 Da
  • Monoisotopic mass277.184204 Da
  • ChemSpider ID1255078
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Fluorophenyl)-N,N-diisobutylacrylamide [ACD/IUPAC Name]
(2E)-3-(4-Fluorophényl)-N,N-diisobutylacrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-Fluorphenyl)-N,N-diisobutylacrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(4-fluorophenyl)-N,N-bis(2-methylpropyl)-, (2E)- [ACD/Index Name]
(2E)-3-(4-fluorophenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
(E)-3-(4-fluorophenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
3-(4-Fluoro-phenyl)-N,N-diisobutyl-acrylamide
464909-54-4 [RN]
c17h24fno
MFCD03367169

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

Density: 1.0±0.1 g/cm3
Boiling Point: 402.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.3±24.0 °C
Index of Refraction: 1.522
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 515.27
ACD/KOC (pH 5.5): 3040.04
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 515.27
ACD/KOC (pH 7.4): 3040.05
Polar Surface Area: 20 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 271.8±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)
    Subcooled liquid VP: 9.11E-005 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):  2.386
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.989E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -6.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0156
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1250  (months      )
   Biowin4 (Primary Survey Model) :   3.6664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0753
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8586
 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):  0.0121 Pa (9.11E-005 mm Hg)
  Log Koa (Koawin est  ): 10.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000247 
       Octanol/air (Koa) model:  0.0233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00884 
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.651 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8981 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  54.5581 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.473 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.353 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]
   Fraction sorbed to airborne particulates (phi): 0.0141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.559E+004
      Log Koc:  4.551 

 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 = 2.764 (BCF = 581)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+005  hours   (4998 days)
    Half-Life from Model Lake : 1.309E+006  hours   (5.453E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0266          4.16         1000       
   Water     8.75            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  8.64            1.3e+004     0          
     Persistence Time: 2.62e+003 hr




                    

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