ChemSpider 2D Image | Ethyl (diphenylphosphoryl)acetate | C16H17O3P

Ethyl (diphenylphosphoryl)acetate

  • Molecular FormulaC16H17O3P
  • Average mass288.278 Da
  • Monoisotopic mass288.091522 Da
  • ChemSpider ID697012

More details:

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

(Diphénylphosphoryl)acétate d'éthyle [French] [ACD/IUPAC Name]
(Ethoxycarbonylmethyl)diphenylphosphine
6361-05-3 [RN]
Acetic acid, 2-(diphenylphosphinyl)-, ethyl ester [ACD/Index Name]
Ethyl (diphenylphosphoryl)acetate [ACD/IUPAC Name]
Ethyl-(diphenylphosphoryl)acetat [German] [ACD/IUPAC Name]
(Ethoxycarbonylmethyl)diphenylphosphine oxide
Acetic acid, (diphenylphosphinyl)-, ethyl ester
Aceticacid,2-(diphenylphosphinyl)-,ethylester
ETHYL 2-(DIPHENYLPHOSPHOROSO)ACETATE
More...

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

03.05.6361 [DBID]
AF-936/31256044 [DBID]
BIM-0012249.P001 [DBID]
CBMicro_012246 [DBID]
MLS000532664 [DBID]
SMR000137603 [DBID]
ZINC00301428 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 391.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 204.1±43.5 °C
Index of Refraction: 1.555
Molar Refractivity: 78.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.10
ACD/KOC (pH 5.5): 794.93
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.10
ACD/KOC (pH 7.4): 794.93
Polar Surface Area: 53 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 244.9±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-006  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  69.34
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5318.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -8.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0407
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3796
   Biowin6 (MITI Non-Linear Model):   0.2191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4624
 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):  0.00159 Pa (1.19E-005 mm Hg)
  Log Koa (Koawin est  ): 11.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  0.0474 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0639 
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8509 E-12 cm3/molecule-sec
      Half-Life =     1.828 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.62
      Log Koc:  1.575 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.020E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.647  days   
  Kb Half-Life at pH 7:       2.153  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.388 (BCF = 24.45)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.532E+007  hours   (6.382E+005 days)
    Half-Life from Model Lake : 1.671E+008  hours   (6.962E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.000553        43.9         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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