ChemSpider 2D Image | Ethanox 398 | C30H44FO2P

Ethanox 398

  • Molecular FormulaC30H44FO2P
  • Average mass486.641 Da
  • Monoisotopic mass486.306305 Da
  • ChemSpider ID77866

More details:

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

118337-09-0 [RN]
12H-Dibenzo(d,g)(1,3,2)dioxaphosphocin, 2,4,8,10-tetrakis(1,1-dimethylethyl)-6-fluoro-12-methyl-
12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, 2,4,8,10-tetrakis(1,1-dimethylethyl)-6-fluoro-12-methyl- [ACD/Index Name]
2,4,8,10-Tetra-tert-butyl-6-fluoro-12-methyl-12H-dibenzo[d,g][1,3,2]dioxaphosphocine
6-Fluor-12-methyl-2,4,8,10-tetrakis(2-methyl-2-propanyl)-12H-dibenzo[d,g][1,3,2]dioxaphosphocin [German] [ACD/IUPAC Name]
6-Fluoro-12-methyl-2,4,8,10-tetrakis(2-methyl-2-propanyl)-12H-dibenzo[d,g][1,3,2]dioxaphosphocine [ACD/IUPAC Name]
6-Fluoro-12-méthyl-2,4,8,10-tétrakis(2-méthyl-2-propanyl)-12H-dibenzo[d,g][1,3,2]dioxaphosphocine [French] [ACD/IUPAC Name]
Ethanox 398
122757-25-9 [RN]
12H-Dibenzo[d,g][1,3,2]dioxaphosphocin,2,4,8,10-tetrakis(1,1-dimethylethyl)-6-fluoro-12-methyl-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 451.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 226.7±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 11.87
ACD/LogD (pH 5.5): 10.05
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6952021.50
ACD/LogD (pH 7.4): 10.05
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6952021.50
Polar Surface Area: 32 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) =  12.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-010  (Modified Grain method)
    Subcooled liquid VP: 6.34E-008 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):  7.869e-010
       log Kow used: 12.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8666e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.274E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.80  (KowWin est)
  Log Kaw used:  -2.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1652
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2004  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4633  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4194
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9984
 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):  8.45E-006 Pa (6.34E-008 mm Hg)
  Log Koa (Koawin est  ): 15.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0991 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.127E+008
      Log Koc:  8.710 

 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: 12.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.000146 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       11.1  hours
    Half-Life from Model Lake :        306  hours   (12.75 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0209          6.92         1000       
   Water     0.707           4.32e+003    1000       
   Soil      42.7            8.64e+003    1000       
   Sediment  56.5            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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