ChemSpider 2D Image | Diethyl [2-(2,4-difluorophenyl)-2-propen-1-yl]malonate | C16H18F2O4

Diethyl [2-(2,4-difluorophenyl)-2-propen-1-yl]malonate

  • Molecular FormulaC16H18F2O4
  • Average mass312.309 Da
  • Monoisotopic mass312.117310 Da
  • ChemSpider ID8080509

More details:

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

[2-(2,4-Difluorophényl)-2-propén-1-yl]malonate de diéthyle [French] [ACD/IUPAC Name]
1,3-Diethyl 2-[2-(2,4-difluorophenyl)-2-propen-1-yl]propanedioate
159276-62-7 [RN]
Diethyl [2-(2,4-difluorophenyl)-2-propen-1-yl]malonate [ACD/IUPAC Name]
Diethyl-[2-(2,4-difluorphenyl)-2-propen-1-yl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[2-(2,4-difluorophenyl)-2-propen-1-yl]-, diethyl ester [ACD/Index Name]
2-(2,4-Difluorophenyl)-2-propenyl-propanedioic Acid Diethyl Ester
AGN-PC-0MVG3R
diethyl 2-(2-(2,4-difluorophenyl)allyl)malonate
diethyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 359.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 165.7±22.8 °C
    Index of Refraction: 1.485
    Molar Refractivity: 76.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 498.66
    ACD/KOC (pH 5.5): 2969.56
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 498.65
    ACD/KOC (pH 7.4): 2969.52
    Polar Surface Area: 53 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 35.8±3.0 dyne/cm
    Molar Volume: 266.6±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000675  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.109
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.315E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -5.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6728
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9755  (months      )
   Biowin4 (Primary Survey Model) :   3.8820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6407
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4994
 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):  0.09 Pa (0.000675 mm Hg)
  Log Koa (Koawin est  ): 9.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-005 
       Octanol/air (Koa) model:  0.0016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0012 
       Mackay model           :  0.00266 
       Octanol/air (Koa) model:  0.114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9778 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.176 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3433
      Log Koc:  3.536 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.630 (BCF = 426.1)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.323E+004  hours   (551.4 days)
    Half-Life from Model Lake : 1.445E+005  hours   (6021 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.0336          1.38         1000       
   Water     12.1            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  7.86            1.3e+004     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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