Found 6 results

Search term: MF = 'C_{11}H_{14}F_{3}O_{3}P'
ChemSpider 2D Image | diethyl 4-(trifluoromethyl)phenylphosphonate | C11H14F3O3P

diethyl 4-(trifluoromethyl)phenylphosphonate

  • Molecular FormulaC11H14F3O3P
  • Average mass282.196 Da
  • Monoisotopic mass282.063263 Da
  • ChemSpider ID9578188

More details:

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

[4-(Trifluorométhyl)phényl]phosphonate de diéthyle [French] [ACD/IUPAC Name]
77918-46-8 [RN]
Diethyl [4-(trifluoromethyl)phenyl]phosphonate [ACD/IUPAC Name]
diethyl 4-(trifluoromethyl)phenylphosphonate
Diethyl P-[4-(trifluoromethyl)phenyl]phosphonate
Diethyl-[4-(trifluormethyl)phenyl]phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[4-(trifluoromethyl)phenyl]-, diethyl ester [ACD/Index Name]
(4-Trifluoromethyl-phenyl)-phosphonic acid diethyl
(4-TRIFLUOROMETHYL-PHENYL)-PHOSPHONIC ACID DIETHYL ESTER
(4-TRIFLUOROMETHYL-PHENYL)-PHOSPHONICACIDDIETHYLESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.2±0.1 g/cm3
Boiling Point: 291.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 129.8±27.3 °C
Index of Refraction: 1.448
Molar Refractivity: 60.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.69
ACD/KOC (pH 5.5): 431.51
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.69
ACD/KOC (pH 7.4): 431.51
Polar Surface Area: 45 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 32.0±5.0 dyne/cm
Molar Volume: 226.1±5.0 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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000594  (Modified Grain method)
    Subcooled liquid VP: 0.00136 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):  98.13
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  349.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.248E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -4.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0928
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0626  (months      )
   Biowin4 (Primary Survey Model) :   3.1662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0573
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3472
 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):  0.181 Pa (0.00136 mm Hg)
  Log Koa (Koawin est  ): 7.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  4.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000597 
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.000372 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0205 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149.8
      Log Koc:  2.175 

 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 = 1.284 (BCF = 19.23)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2009  hours   (83.71 days)
    Half-Life from Model Lake : 2.206E+004  hours   (919 days)

 Removal In Wastewater Treatment:
    Total removal:               3.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.207           6.58         1000       
   Water     19.7            1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  0.197           1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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