ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide | C8H15O4P

4-(2-Methyl-2-propanyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide

  • Molecular FormulaC8H15O4P
  • Average mass206.176 Da
  • Monoisotopic mass206.070801 Da
  • ChemSpider ID39799

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

1-Oxyde de 4-(2-méthyl-2-propanyl)-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-(1,1-dimethylethyl)-, 1-oxide [ACD/Index Name]
4-(2-Methyl-2-propanyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan-1-oxid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide [ACD/IUPAC Name]
61481-19-4 [RN]
1,3-Propanediol, 2-(tert-butyl)-2-(hydroxymethyl)-, cyclic phosphate (1:1)
2-(tert-Butyl)-2-(hydroxymethyl)-1,3-propanediol, cyclic phosphate (1:1)
2,6,7-Trioxa-1-phosphabicyclo(2.2.2)octan-1-one, 4-(tert-butyl)-
2,6,7-Trioxa-1-phosphabicyclo(2.2.2)octane, 4-(1,1-dimethylethyl)-, 1-oxide
4-(tert-Butyl)-2,6,7-trioxa-1-phosphabicyclo(2.2.2)octan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2329390 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 236.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 110.8±38.5 °C
Index of Refraction: 1.467
Molar Refractivity: 47.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.06
ACD/KOC (pH 5.5): 126.43
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.06
ACD/KOC (pH 7.4): 126.43
Polar Surface Area: 55 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 36.6±5.0 dyne/cm
Molar Volume: 169.3±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00561  (Modified Grain method)
    Subcooled liquid VP: 0.0115 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):  5011
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37956 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 :   2.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.037E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -5.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5955
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4491
   Biowin6 (MITI Non-Linear Model):   0.3252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0959
 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):  1.53 Pa (0.0115 mm Hg)
  Log Koa (Koawin est  ): 6.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-006 
       Octanol/air (Koa) model:  3.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-005 
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  2.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.1543 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.5
      Log Koc:  2.047 

 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 = -0.660 (BCF = 0.2187)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4205  hours   (175.2 days)
    Half-Life from Model Lake : 4.599E+004  hours   (1916 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.27            3.61         1000       
   Water     47.9            900          1000       
   Soil      51.7            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 628 hr

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