ChemSpider 2D Image | Ethyl (mesitylcarbonyl)phenylphosphinate | C18H21O3P

Ethyl (mesitylcarbonyl)phenylphosphinate

  • Molecular FormulaC18H21O3P
  • Average mass316.331 Da
  • Monoisotopic mass316.122833 Da
  • ChemSpider ID10710138

More details:






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

(Mésitylcarbonyl)phénylphosphinate d'éthyle [French] [ACD/IUPAC Name]
282-810-6 [EINECS]
84434-11-7 [RN]
Ethyl (2,4,6-trimethylbenzoyl)phenylphosphinate
Ethyl (mesitylcarbonyl)phenylphosphinate [ACD/IUPAC Name]
ETHYL TRIMETHYLBENZOYL PHENYLPHOSPHINATE
Ethyl-(mesitylcarbonyl)phenylphosphinat [German] [ACD/IUPAC Name]
Phosphinic acid, P-phenyl-P-(2,4,6-trimethylbenzoyl)-, ethyl ester [ACD/Index Name]
(ethoxy-phenylphosphoryl)-(2,4,6-trimethylphenyl)methanone
[84434-11-7] [RN]
More...

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

71TY9W41AJ [DBID]
UNII:71TY9W41AJ [DBID]
CCRIS 4693 [DBID]
UNII-71TY9W41AJ [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 456.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 242.9±51.8 °C
Index of Refraction: 1.549
Molar Refractivity: 87.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 276.04
ACD/KOC (pH 5.5): 1944.70
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 276.04
ACD/KOC (pH 7.4): 1944.70
Polar Surface Area: 53 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 276.1±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-007  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  20.88
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  587.47 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 :   8.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -7.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8890
   Biowin2 (Non-Linear Model)     :   0.8857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1906  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0028
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7826
 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):  0.000267 Pa (2E-006 mm Hg)
  Log Koa (Koawin est  ): 10.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.00962 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.289 
       Mackay model           :  0.474 
       Octanol/air (Koa) model:  0.435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2964 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.4
      Log Koc:  2.074 

 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 = 1.710 (BCF = 51.34)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+006  hours   (5.147E+004 days)
    Half-Life from Model Lake : 1.348E+007  hours   (5.615E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.00871         4.82         1000       
   Water     12.7            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement