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ChemSpider 2D Image | TA1150000 | C6H13O3P

TA1150000

  • Molecular FormulaC6H13O3P
  • Average mass164.139 Da
  • Monoisotopic mass164.060226 Da
  • ChemSpider ID62832

More details:

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

211-663-2 [EINECS]
682-30-4 [RN]
diethyl ethenylphosphonate
Diethyl vinylphosphonate [ACD/IUPAC Name]
Diethyl-vinylphosphonat [German] [ACD/IUPAC Name]
MFCD00009079 [MDL number]
Phosphonic acid, ethenyl-, diethyl ester
Phosphonic acid, P-ethenyl-, diethyl ester [ACD/Index Name]
TA1150000
Vinylphosphonate de diéthyle [French] [ACD/IUPAC Name]
More...

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

507596 [DBID]
116130_ALDRICH [DBID]
95015_FLUKA [DBID]
BRN 0507596 [DBID]
ZINC01845832 [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: 199.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 88.9±40.2 °C
Index of Refraction: 1.415
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.31
ACD/KOC (pH 5.5): 115.05
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.31
ACD/KOC (pH 7.4): 115.05
Polar Surface Area: 45 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 159.5±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.326  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  202 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.494e+004
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5934e+005 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 :   4.61E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.713E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -3.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6694
   Biowin2 (Non-Linear Model)     :   0.6633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8364  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3420
   Biowin6 (MITI Non-Linear Model):   0.2263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5083
 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):  39.9 Pa (0.299 mm Hg)
  Log Koa (Koawin est  ): 4.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-008 
       Octanol/air (Koa) model:  7.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.72E-006 
       Mackay model           :  6.02E-006 
       Octanol/air (Koa) model:  5.86E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.9286 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.977 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.37E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26
      Log Koc:  1.415 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        164  hours   (6.834 days)
    Half-Life from Model Lake :       1897  hours   (79.03 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.582           3.86         1000       
   Water     46              360          1000       
   Soil      53.4            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 337 hr

Click to predict properties on the Chemicalize site


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