ChemSpider 2D Image | Dimethyl allyl[2-nitro-5-(trifluoromethyl)phenyl]malonate | C15H14F3NO6

Dimethyl allyl[2-nitro-5-(trifluoromethyl)phenyl]malonate

  • Molecular FormulaC15H14F3NO6
  • Average mass361.270 Da
  • Monoisotopic mass361.077332 Da
  • ChemSpider ID17477972

More details:

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

Allyl[2-nitro-5-(trifluorométhyl)phényl]malonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl allyl[2-nitro-5-(trifluoromethyl)phenyl]malonate [ACD/IUPAC Name]
Dimethyl-allyl[2-nitro-5-(trifluormethyl)phenyl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[2-nitro-5-(trifluoromethyl)phenyl]-2-(2-propen-1-yl)-, dimethyl ester [ACD/Index Name]
1,3-dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]-2-(prop-2-en-1-yl)propanedioate
882747-26-4 [RN]
dimethyl 2-allyl-2-[2-nitro-5-(trifluoromethyl)phenyl]malonate
MFCD08064727 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 364.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 174.5±27.9 °C
    Index of Refraction: 1.490
    Molar Refractivity: 78.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 226.79
    ACD/KOC (pH 5.5): 1689.54
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 226.79
    ACD/KOC (pH 7.4): 1689.54
    Polar Surface Area: 98 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 269.6±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.83E-006  (Modified Grain method)
    Subcooled liquid VP: 7.02E-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):  1.72
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.717E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -7.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0855
   Biowin2 (Non-Linear Model)     :   0.0206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7865  (months      )
   Biowin4 (Primary Survey Model) :   3.2482  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3504
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0085
 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):  0.00936 Pa (7.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  0.0127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0114 
       Mackay model           :  0.025 
       Octanol/air (Koa) model:  0.505 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9653 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3296
      Log Koc:  3.518 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.676E-004  L/mol-sec
  Kb Half-Life at pH 8:      38.696  years  
  Kb Half-Life at pH 7:     386.956  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.094 (BCF = 124)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.537E+005  hours   (2.307E+004 days)
    Half-Life from Model Lake :  6.04E+006  hours   (2.517E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00919         6.55         1000       
   Water     9.25            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.11            1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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