ChemSpider 2D Image | dppbe | C30H24P2

dppbe

  • Molecular FormulaC30H24P2
  • Average mass446.459 Da
  • Monoisotopic mass446.135315 Da
  • ChemSpider ID436234

More details:

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

1,2-Bis(diphenylphosphanyl)benzene
1,2-bis(diphenylphosphino)-benzene
1,2-Bis(diphenylphosphino)benzene
1,2-Phenylenbis(diphenylphosphin) [German] [ACD/IUPAC Name]
1,2-Phenylenebis(diphenylphosphine) [ACD/IUPAC Name]
1,2-Phénylènebis(diphénylphosphine) [French] [ACD/IUPAC Name]
13991-08-7 [RN]
Benzene, 1,2-bis(diphenylphosphino)-
dppbe
dppben
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

460273_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density:
Boiling Point: 546.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 302.8±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: 9.16
ACD/LogD (pH 5.5): 7.80
ACD/BCF (pH 5.5): 502266.19
ACD/KOC (pH 5.5): 419083.09
ACD/LogD (pH 7.4): 7.80
ACD/BCF (pH 7.4): 502266.19
ACD/KOC (pH 7.4): 419083.09
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) =  8.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-012  (Modified Grain method)
    Subcooled liquid VP: 6.78E-010 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):  0.0002097
       log Kow used: 8.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9679e-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 :   9.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.693E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.05  (KowWin est)
  Log Kaw used:  -11.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0474
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2231  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4189
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5815
 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):  9.04E-008 Pa (6.78E-010 mm Hg)
  Log Koa (Koawin est  ): 19.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.2 
       Octanol/air (Koa) model:  7.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7492 E-12 cm3/molecule-sec
      Half-Life =     1.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.165 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 = 3.373 (BCF = 2360)
       log Kow used: 8.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.304E+010  hours   (5.432E+008 days)
    Half-Life from Model Lake : 1.422E+011  hours   (5.925E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000652        26.3         1000       
   Water     1.6             900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  58.2            8.1e+003     0          
     Persistence Time: 4.09e+003 hr

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