ChemSpider 2D Image | Bis(diphenylphosphino)ethyne | C26H20P2

Bis(diphenylphosphino)ethyne

  • Molecular FormulaC26H20P2
  • Average mass394.384 Da
  • Monoisotopic mass394.104034 Da
  • ChemSpider ID71126

More details:

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

((Diphenylphosphino)ethynyl)diphenylphosphine
[2-(diphenylphosphanyl)ethynyl]diphenylphosphane
1,2-bis(diphenylphosphino)acetylene
1,2-Ethindiylbis(diphenylphosphin) [German] [ACD/IUPAC Name]
1,2-Ethynediylbis(diphenylphosphine) [ACD/IUPAC Name]
1,2-Éthynediylbis(diphénylphosphine) [French] [ACD/IUPAC Name]
225-842-8 [EINECS]
5112-95-8 [RN]
Bis(diphenylphosphino)acetylene
Bis(diphenylphosphino)ethyne
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

287954_ALDRICH [DBID]
NSC164872 [DBID]

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

Density:
Boiling Point: 529.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 291.4±31.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 10.35
ACD/LogD (pH 5.5): 7.74
ACD/BCF (pH 5.5): 450136.91
ACD/KOC (pH 5.5): 387468.44
ACD/LogD (pH 7.4): 7.74
ACD/BCF (pH 7.4): 450136.91
ACD/KOC (pH 7.4): 387468.44
Polar Surface Area: 27 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) =  6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-010  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.008423
       log Kow used: 6.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.256E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.55  (KowWin est)
  Log Kaw used:  -8.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0721
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2968
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1998
 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):  2E-006 Pa (1.5E-008 mm Hg)
  Log Koa (Koawin est  ): 15.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5 
       Octanol/air (Koa) model:  385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7994 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.688 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.054E+008
      Log Koc:  8.023 

 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 = 4.345 (BCF = 2.213e+004)
       log Kow used: 6.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.103E+007  hours   (8.761E+005 days)
    Half-Life from Model Lake : 2.294E+008  hours   (9.557E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.50  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.72  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       0.0139          7.37         1000       
   Water     2.18            900          1000       
   Soil      41.3            1.8e+003     1000       
   Sediment  56.5            8.1e+003     0          
     Persistence Time: 3.68e+003 hr

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