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ChemSpider 2D Image | 2-[(Diphenylphosphoryl)methyl]-2-propen-1-yl acetate | C18H19O3P

2-[(Diphenylphosphoryl)methyl]-2-propen-1-yl acetate

  • Molecular FormulaC18H19O3P
  • Average mass314.315 Da
  • Monoisotopic mass314.107178 Da
  • ChemSpider ID8790512

More details:

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

2-[(Diphenylphosphoryl)methyl]-2-propen-1-yl acetate [ACD/IUPAC Name]
2-[(Diphenylphosphoryl)methyl]-2-propen-1-yl-acetat [German] [ACD/IUPAC Name]
2-Propen-1-ol, 2-[(diphenylphosphinyl)methyl]-, acetate [ACD/Index Name]
Acétate de 2-[(diphénylphosphoryl)méthyl]-2-propén-1-yle [French] [ACD/IUPAC 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: 428.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 226.4±47.1 °C
Index of Refraction: 1.554
Molar Refractivity: 87.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.04
ACD/KOC (pH 5.5): 1488.68
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.04
ACD/KOC (pH 7.4): 1488.68
Polar Surface Area: 53 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 272.6±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  39.98
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  831.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -8.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0283
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3146
   Biowin6 (MITI Non-Linear Model):   0.1229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3154
 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):  0.000543 Pa (4.07E-006 mm Hg)
  Log Koa (Koawin est  ): 11.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00553 
       Octanol/air (Koa) model:  0.0384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  0.754 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7703 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.222 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.3
      Log Koc:  2.030 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.467 (BCF = 29.3)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+007  hours   (4.282E+005 days)
    Half-Life from Model Lake : 1.121E+008  hours   (4.672E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.000953        3.72         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.208           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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