ChemSpider 2D Image | Phosphinine | C5H5P

Phosphinine

  • Molecular FormulaC5H5P
  • Average mass96.067 Da
  • Monoisotopic mass96.012886 Da
  • ChemSpider ID109668

More details:






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

Phosphabenzene [Wiki]
Phosphinin [German] [ACD/IUPAC Name]
Phosphinine [ACD/IUPAC Name] [Wiki]
Phosphinine [French] [ACD/IUPAC Name]
Phosphorin [ACD/Index Name]
phosphorine [Wiki]
λ3-Phosphorin
289-68-9 [RN]
fosforina [Portuguese]
Phosphoridine
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#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: 0 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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1839
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1757.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.361E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -0.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7018
   Biowin2 (Non-Linear Model)     :   0.8381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9869  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4635
   Biowin6 (MITI Non-Linear Model):   0.4346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5814
 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):  2.47E+003 Pa (18.5 mm Hg)
  Log Koa (Koawin est  ): 2.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-009 
       Octanol/air (Koa) model:  3.56E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.39E-008 
       Mackay model           :  9.73E-008 
       Octanol/air (Koa) model:  2.85E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.9400 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 7.06E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 0.936 (BCF = 8.632)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.0222 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.026  hours
    Half-Life from Model Lake :      93.38  hours   (3.891 days)

 Removal In Wastewater Treatment:
    Total removal:              89.65  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.74  percent
    Total to Air:               88.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.18            1.33         1000       
   Water     88.3            360          1000       
   Soil      9.14            720          1000       
   Sediment  0.358           3.24e+003    0          
     Persistence Time: 70.1 hr




                    

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