ChemSpider 2D Image | 2,2'-Oxybis(5,5-dimethyl-1,3,2-dioxaphosphinane) 2,2'-dioxide | C10H20O7P2

2,2'-Oxybis(5,5-dimethyl-1,3,2-dioxaphosphinane) 2,2'-dioxide

  • Molecular FormulaC10H20O7P2
  • Average mass314.209 Da
  • Monoisotopic mass314.068420 Da
  • ChemSpider ID70116

More details:

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

1,3,2-Dioxaphosphorinane, 2,2'-oxybis[5,5-dimethyl-, 2,2'-dioxide [ACD/Index Name]
2,2'-Dioxyde de 2,2'-oxybis(5,5-diméthyl-1,3,2-dioxaphosphinane) [French] [ACD/IUPAC Name]
2,2'-Oxybis(5,5-dimethyl-1,3,2-dioxaphosphinan)-2,2'-dioxid [German] [ACD/IUPAC Name]
2,2'-Oxybis(5,5-dimethyl-1,3,2-dioxaphosphinane) 2,2'-dioxide [ACD/IUPAC Name]
2,2'-Oxybis(5,5-dimethyl-1,3,2-dioxaphosphorinane) 2,2'-dioxide
223-830-7 [EINECS]
4090-52-2 [RN]
1-[(4,4-Dimethyl-1-oxo-2,6-dioxa-1??5-phosphacyclohex-1-yl)oxy]-4,4-dimethyl-2,6-dioxa-1??5-phosphacyclohexane 1-oxide
1-[(4,4-Dimethyl-1-oxo-2,6-dioxa-1λ5-phosphacyclohex-1-yl)oxy]-4,4-dimethyl-2,6-dioxa-1λ5-phosphacyclohexane 1-oxide
2,2'-oxybis[5,5-dimethyl-1,3,2-dioxaphosphorinane] 2,2'-dioxide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 285.4±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 140.4±38.5 °C
Index of Refraction: 1.466
Molar Refractivity: 66.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 100 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 41.2±5.0 dyne/cm
Molar Volume: 240.2±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-006  (Modified Grain method)
    Subcooled liquid VP: 1.82E-005 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):  1460
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5371e+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 :   7.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -8.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8580
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3880  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0182  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3026
   Biowin6 (MITI Non-Linear Model):   0.0785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4233
 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):  0.00243 Pa (1.82E-005 mm Hg)
  Log Koa (Koawin est  ): 9.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.000766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0427 
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.0577 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.8724 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2910
      Log Koc:  3.464 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.353E+007  hours   (5.638E+005 days)
    Half-Life from Model Lake : 1.476E+008  hours   (6.15E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00104         2.7          1000       
   Water     40.8            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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