ChemSpider 2D Image | Tetramethylene Diphenylphosphinate | C28H28O2P2

Tetramethylene Diphenylphosphinate

  • Molecular FormulaC28H28O2P2
  • Average mass458.468 Da
  • Monoisotopic mass458.156464 Da
  • ChemSpider ID222623

More details:

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

1,4-Butandiyl-bis[diphenyl(phosphinit)] [German] [ACD/IUPAC Name]
1,4-Butanediyl bis[diphenyl(phosphinite)] [ACD/IUPAC Name]
10274-30-3 [RN]
Bis[diphényl(phosphinite)] de 1,4-butanediyle [French] [ACD/IUPAC Name]
Phosphinous acid, diphenyl-, 1,4-butanediyl ester
Phosphinous acid, P,P-diphenyl-, 1,4-butanediyl ester [ACD/Index Name]
Tetramethylene Diphenylphosphinate
11052-32-7 [RN]
butane-1,4-diyl bis[diphenyl(phosphinite)]
DIPHENYL-PHOSPHINOUS ACID 1,4-BUTANEDIYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS125608 [DBID]
AIDS-125608 [DBID]
NSC 77599 [DBID]
NSC77599 [DBID]
NSC86050 [DBID]

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

Density:
Boiling Point: 572.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 376.8±33.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 10.16
ACD/LogD (pH 5.5): 7.79
ACD/BCF (pH 5.5): 493314.44
ACD/KOC (pH 5.5): 413723.03
ACD/LogD (pH 7.4): 7.79
ACD/BCF (pH 7.4): 493314.44
ACD/KOC (pH 7.4): 413723.03
Polar Surface Area: 46 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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.52E-009 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):  0.001863
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3184e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.303E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -10.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0416
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2058  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2898
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0958
 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):  2.03E-007 Pa (1.52E-009 mm Hg)
  Log Koa (Koawin est  ): 17.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.8 
       Octanol/air (Koa) model:  4.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7271 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.219E+009
      Log Koc:  9.086 

 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 = 4.574 (BCF = 3.75e+004)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.27E+009  hours   (5.292E+007 days)
    Half-Life from Model Lake : 1.386E+010  hours   (5.773E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       0.00283         4.45         1000       
   Water     1.88            900          1000       
   Soil      41              1.8e+003     1000       
   Sediment  57.1            8.1e+003     0          
     Persistence Time: 3.9e+003 hr

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