ChemSpider 2D Image | Diethyl allylphosphonate | C7H15O3P

Diethyl allylphosphonate

  • Molecular FormulaC7H15O3P
  • Average mass178.166 Da
  • Monoisotopic mass178.075882 Da
  • ChemSpider ID498191

More details:

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

1067-87-4 [RN]
1766603 [Beilstein]
2-Propenyl-phosphonic acid diethyl ester
Allylphosphonate de diéthyle [French] [ACD/IUPAC Name]
diethyl (prop-2-en-1-yl)phosphonate
Diethyl allylphosphonate [ACD/IUPAC Name]
Diethyl P-2-propen-1-ylphosphonate
Diethyl-allylphosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-2-propen-1-yl-, diethyl ester [ACD/Index Name]
[1067-87-4] [RN]
More...

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

565415_ALDRICH [DBID]
ZINC02146732 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 222.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 102.8±41.8 °C
Index of Refraction: 1.420
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.08
ACD/KOC (pH 5.5): 111.41
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.08
ACD/KOC (pH 7.4): 111.41
Polar Surface Area: 45 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 176.0±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0735  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4882
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81746 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 :   2.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.529E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -3.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.6174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8054  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3497
   Biowin6 (MITI Non-Linear Model):   0.2306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5343
 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):  9.25 Pa (0.0694 mm Hg)
  Log Koa (Koawin est  ): 5.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E-007 
       Octanol/air (Koa) model:  3.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-005 
       Mackay model           :  2.59E-005 
       Octanol/air (Koa) model:  2.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8626 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.949 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): 1.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.96
      Log Koc:  1.681 

 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 = 0.257 (BCF = 1.806)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      271.8  hours   (11.32 days)
    Half-Life from Model Lake :       3077  hours   (128.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.463           3.33         1000       
   Water     41.9            360          1000       
   Soil      57.6            720          1000       
   Sediment  0.0893          3.24e+003    0          
     Persistence Time: 359 hr

Click to predict properties on the Chemicalize site


Advertisement