ChemSpider 2D Image | Ethyl Bicyclic Phosphite | C6H11O3P

Ethyl Bicyclic Phosphite

  • Molecular FormulaC6H11O3P
  • Average mass162.124 Da
  • Monoisotopic mass162.044586 Da
  • ChemSpider ID12655

More details:






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

1,1,1-Trimethylolpropane Phosphite
2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane, 4-ethyl- [ACD/Index Name]
212-523-3 [EINECS]
4-Aethyl-1-phospha-2,6,7-trioxabicyclo(2.2.2)octan [German]
4-Ethyl-1-phospha-2,6,7-trioxabicyclo[2.2.2]octane
4-Ethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
4-Ethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane [ACD/IUPAC Name]
4-Éthyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane [French] [ACD/IUPAC Name]
824-11-3 [RN]
Ethyl Bicyclic Phosphite
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1ND7080ZYD [DBID]
04996_FLUKA [DBID]
BRN 0906923 [DBID]
HSDB 6409 [DBID]
NSC 127561 [DBID]
NSC127561 [DBID]
UNII:1ND7080ZYD [DBID]
UNII-1ND7080ZYD [DBID]
ZINC00404665 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Linear):

      1221 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 824113; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 147.9±7.0 °C at 760 mmHg
Vapour Pressure: 5.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.9±3.0 kJ/mol
Flash Point: 44.8±18.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 44.56
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 44.56
Polar Surface Area: 41 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.178  (Modified Grain method)
    MP  (exp database):  53.7 deg C
    Subcooled liquid VP: 0.328 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):  5.875e+004
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.463E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -3.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4864
   Biowin2 (Non-Linear Model)     :   0.2657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4064
   Biowin6 (MITI Non-Linear Model):   0.3550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0882
 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):  43.7 Pa (0.328 mm Hg)
  Log Koa (Koawin est  ): 3.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-008 
       Octanol/air (Koa) model:  1.45E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.48E-006 
       Mackay model           :  5.49E-006 
       Octanol/air (Koa) model:  1.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.9685 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.98E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1586
      Log Koc:  3.200 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      154.4  hours   (6.432 days)
    Half-Life from Model Lake :       1791  hours   (74.62 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.369           3.57         1000       
   Water     54.6            900          1000       
   Soil      44.9            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 528 hr




                    

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