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Search term: MF = 'C_{16}H_{11}F_{2}NO_{4}'
ChemSpider 2D Image | (2E)-3-[2-(Difluoromethoxy)phenyl]-1-(4-nitrophenyl)-2-propen-1-one | C16H11F2NO4

(2E)-3-[2-(Difluoromethoxy)phenyl]-1-(4-nitrophenyl)-2-propen-1-one

  • Molecular FormulaC16H11F2NO4
  • Average mass319.260 Da
  • Monoisotopic mass319.065613 Da
  • ChemSpider ID4871056

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[2-(Difluormethoxy)phenyl]-1-(4-nitrophenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-[2-(Difluoromethoxy)phenyl]-1-(4-nitrophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-[2-(Difluorométhoxy)phényl]-1-(4-nitrophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-[2-(difluoromethoxy)phenyl]-1-(4-nitrophenyl)-, (2E)- [ACD/Index Name]

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

ZINC07718082 [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: 467.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.7±28.7 °C
Index of Refraction: 1.596
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 257.11
ACD/KOC (pH 5.5): 1848.27
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 257.11
ACD/KOC (pH 7.4): 1848.27
Polar Surface Area: 72 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 236.9±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-007  (Modified Grain method)
    Subcooled liquid VP: 5.84E-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):  1.751
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.886E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -8.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4293
   Biowin2 (Non-Linear Model)     :   0.0964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2434  (months      )
   Biowin4 (Primary Survey Model) :   3.3336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0501
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6682
 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):  0.000779 Pa (5.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00385 
       Octanol/air (Koa) model:  0.228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2170 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  42.8770 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.191 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.993 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): 0.179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8579
      Log Koc:  3.933 

 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 = 1.474 (BCF = 29.77)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.889E+006  hours   (2.037E+005 days)
    Half-Life from Model Lake : 5.333E+007  hours   (2.222E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.00116         5.13         1000       
   Water     8.65            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.08            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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