ChemSpider 2D Image | Diethyl (1-acetamido-2-oxo-2-phenylethyl)phosphonate | C14H20NO5P

Diethyl (1-acetamido-2-oxo-2-phenylethyl)phosphonate

  • Molecular FormulaC14H20NO5P
  • Average mass313.286 Da
  • Monoisotopic mass313.107910 Da
  • ChemSpider ID3729420

More details:

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

(1-Acétamido-2-oxo-2-phényléthyl)phosphonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl (1-acetamido-2-oxo-2-phenylethyl)phosphonate [ACD/IUPAC Name]
Diethyl-(1-acetamido-2-oxo-2-phenylethyl)phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[1-(acetylamino)-2-oxo-2-phenylethyl]-, diethyl ester [ACD/Index Name]
DIETHYL 1-ACETAMIDO-2-OXO-2-PHENYLETHYLPHOSPHONATE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 516.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 266.1±28.7 °C
Index of Refraction: 1.505
Molar Refractivity: 78.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.14
ACD/KOC (pH 5.5): 59.98
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.14
ACD/KOC (pH 7.4): 59.98
Polar Surface Area: 92 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 263.2±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-008  (Modified Grain method)
    Subcooled liquid VP: 2E-007 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):  974.3
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.060E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -13.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9435
   Biowin2 (Non-Linear Model)     :   0.9307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4522  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1149
   Biowin6 (MITI Non-Linear Model):   0.0329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7352
 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):  2.67E-005 Pa (2E-007 mm Hg)
  Log Koa (Koawin est  ): 14.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  48.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9735 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.618 (BCF = 0.2409)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.314E+011  hours   (2.214E+010 days)
    Half-Life from Model Lake : 5.798E+012  hours   (2.416E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.29e-007       4.94         1000       
   Water     38              900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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