ChemSpider 2D Image | 4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane | C5H9O3P

4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane

  • Molecular FormulaC5H9O3P
  • Average mass148.097 Da
  • Monoisotopic mass148.028931 Da
  • ChemSpider ID14339

More details:

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

1449-91-8 [RN]
2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane, 4-methyl- [ACD/Index Name]
4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane [ACD/IUPAC Name]
4-Méthyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane [French] [ACD/IUPAC Name]
{2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane,} 4-methyl-
{2,6,7-TRIOXA-1-PHOSPHABICYCLO[2.2.2]OCTANE,}4-METHYL-
1, 3-Propanediol, 2- (hydroxymethyl)-2-methyl-, cyclic phosphite (1:1)
1, 3-Propanediol, 2-(hydroxymethyl)-2-methyl-, cyclic phosphite (1:1)
1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, cyclic phosphite (1:1)
More...

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

AIDS125011 [DBID]
AIDS-125011 [DBID]
BRN 0970028 [DBID]
NSC 58579 [DBID]
NSC58579 [DBID]

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

Density:
Boiling Point: 122.7±7.0 °C at 760 mmHg
Vapour Pressure: 16.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.6±3.0 kJ/mol
Flash Point: 25.1±18.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.38
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.18
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.18
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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.976  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.783e+005
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -3.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4931
   Biowin2 (Non-Linear Model)     :   0.3063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3988
   Biowin6 (MITI Non-Linear Model):   0.3494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0622
 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):  118 Pa (0.887 mm Hg)
  Log Koa (Koawin est  ): 3.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-008 
       Octanol/air (Koa) model:  6.22E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.16E-007 
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  4.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8197 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  798.3
      Log Koc:  2.902 

 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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      195.4  hours   (8.141 days)
    Half-Life from Model Lake :       2234  hours   (93.06 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.366           3.62         1000       
   Water     55.1            900          1000       
   Soil      44.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 531 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.976  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.783e+005
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -3.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4931
   Biowin2 (Non-Linear Model)     :   0.3063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3988
   Biowin6 (MITI Non-Linear Model):   0.3494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0622
 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):  118 Pa (0.887 mm Hg)
  Log Koa (Koawin est  ): 3.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-008 
       Octanol/air (Koa) model:  6.22E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.16E-007 
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  4.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8197 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  798.3
      Log Koc:  2.902 

 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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      195.4  hours   (8.141 days)
    Half-Life from Model Lake :       2234  hours   (93.06 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.366           3.62         1000       
   Water     55.1            900          1000       
   Soil      44.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 531 hr

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