ChemSpider 2D Image | 1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one | C11H11F2NO

1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one

  • Molecular FormulaC11H11F2NO
  • Average mass211.208 Da
  • Monoisotopic mass211.080872 Da
  • ChemSpider ID4651588

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(2,4-Difluorophenyl)-3-(dimethylamino)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(2,4-Difluorophényl)-3-(diméthylamino)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(2,4-Difluorphenyl)-3-(dimethylamino)-2-propen-1-on [German] [ACD/IUPAC Name]
1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
2-Propen-1-one, 1-(2,4-difluorophenyl)-3-(dimethylamino)-, (2E)- [ACD/Index Name]
(E)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
1221502-97-1 [RN]
138716-28-6 [RN]
MFCD00121192

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

ZINC00142378 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 275.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 120.5±27.3 °C
Index of Refraction: 1.512
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.24
ACD/KOC (pH 5.5): 232.45
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.17
ACD/KOC (pH 7.4): 277.21
Polar Surface Area: 20 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 179.8±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00803  (Modified Grain method)
    Subcooled liquid VP: 0.0151 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):  1.827e+004
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66858 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.221E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -6.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1714
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6413  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1893
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2231
 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):  2.01 Pa (0.0151 mm Hg)
  Log Koa (Koawin est  ): 8.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  2.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-005 
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  0.00238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1625 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  84.7585 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.543 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.514 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  533
      Log Koc:  2.727 

 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 = -0.341 (BCF = 0.4556)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.166E+005  hours   (4857 days)
    Half-Life from Model Lake : 1.272E+006  hours   (5.299E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0339          3.06         1000       
   Water     37.7            4.32e+003    1000       
   Soil      62.2            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.76e+003 hr

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