ChemSpider 2D Image | 4,8-Dimethyl-2-phenyl-1,3,6,2-dioxaselenaphosphocane 2-selenide | C12H18O2PSe2

4,8-Dimethyl-2-phenyl-1,3,6,2-dioxaselenaphosphocane 2-selenide

  • Molecular FormulaC12H18O2PSe2
  • Average mass382.156 Da
  • Monoisotopic mass383.929657 Da
  • ChemSpider ID4401268

More details:

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

1,3,6,2-Dioxaselenaphosphocane, 4,8-dimethyl-2-phenyl-, 2-selenide [ACD/Index Name]
2-Séléniure de 4,8-diméthyl-2-phényl-1,3,6,2-dioxasélénaphosphocane [French] [ACD/IUPAC Name]
4,8-Dimethyl-2-phenyl-1,3,6,2-dioxaselenaphosphocan-2-selenid [German] [ACD/IUPAC Name]
4,8-Dimethyl-2-phenyl-1,3,6,2-dioxaselenaphosphocane 2-selenide [ACD/IUPAC Name]

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

Density:
Boiling Point: 404.7±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 198.6±29.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#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: 28 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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  2.426
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.264E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6937
   Biowin2 (Non-Linear Model)     :   0.3500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3185
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2568
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.0402 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.518E+004
      Log Koc:  4.930 

 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 = 2.195 (BCF = 156.8)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-007 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       9054  hours   (377.3 days)
    Half-Life from Model Lake : 9.894E+004  hours   (4122 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0436          1.03         1000       
   Water     17.3            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  2.32            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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