ChemSpider 2D Image | MFCD00797270 | C18H12F3P

MFCD00797270

  • Molecular FormulaC18H12F3P
  • Average mass316.257 Da
  • Monoisotopic mass316.062866 Da
  • ChemSpider ID3299902

More details:






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

BIS-(3-FLUORO-PHENYL)-(4-FLUORO-PHENYL)-PHOSPHANE
Bis(3-fluorophenyl)(4-fluorophenyl)phosphine [ACD/IUPAC Name]
Bis(3-fluorophényl)(4-fluorophényl)phosphine [French] [ACD/IUPAC Name]
Bis(3-fluorphenyl)(4-fluorphenyl)phosphin [German] [ACD/IUPAC Name]
MFCD00797270
Phosphine, bis(3-fluorophenyl)(4-fluorophenyl)- [ACD/Index Name]
35035-63-3 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 364.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 174.2±26.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3598.09
ACD/KOC (pH 5.5): 12218.87
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3598.09
ACD/KOC (pH 7.4): 12218.87
Polar Surface Area: 14 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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-006  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  0.1557
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.716E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -5.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8330
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2794  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0780
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3091
 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):  0.00705 Pa (5.29E-005 mm Hg)
  Log Koa (Koawin est  ): 11.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000425 
       Octanol/air (Koa) model:  0.0697 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0151 
       Mackay model           :  0.0329 
       Octanol/air (Koa) model:  0.848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3273 E-12 cm3/molecule-sec
      Half-Life =     1.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.024 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.889E+006
      Log Koc:  6.276 

 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 = 3.629 (BCF = 4257)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.9E+004  hours   (1209 days)
    Half-Life from Model Lake : 3.166E+005  hours   (1.319E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.0321          35           1000       
   Water     1.91            4.32e+003    1000       
   Soil      65.2            8.64e+003    1000       
   Sediment  32.9            3.89e+004    0          
     Persistence Time: 1.04e+004 hr




                    

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