ChemSpider 2D Image | Diethyl [2-(phenylethynyl)phenyl]phosphonate | C18H19O3P

Diethyl [2-(phenylethynyl)phenyl]phosphonate

  • Molecular FormulaC18H19O3P
  • Average mass314.315 Da
  • Monoisotopic mass314.107178 Da
  • ChemSpider ID9533855

More details:

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

[2-(Phényléthynyl)phényl]phosphonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl [2-(phenylethynyl)phenyl]phosphonate [ACD/IUPAC Name]
Diethyl-[2-(phenylethinyl)phenyl]phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[2-(2-phenylethynyl)phenyl]-, diethyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 441.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 234.3±44.3 °C
Index of Refraction: 1.563
Molar Refractivity: 87.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 754.96
ACD/KOC (pH 5.5): 3995.94
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 754.96
ACD/KOC (pH 7.4): 3995.94
Polar Surface Area: 45 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 269.4±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-007  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  7.814
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.43 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 :   6.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.218E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -7.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7260
   Biowin2 (Non-Linear Model)     :   0.5853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0494
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0882
 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):  0.000303 Pa (2.27E-006 mm Hg)
  Log Koa (Koawin est  ): 11.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00991 
       Octanol/air (Koa) model:  0.043 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  0.775 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6686 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2697
      Log Koc:  3.431 

 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 = 2.106 (BCF = 127.7)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.702E+006  hours   (7.09E+004 days)
    Half-Life from Model Lake : 1.856E+007  hours   (7.735E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.00594         3.58         1000       
   Water     11.7            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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