ChemSpider 2D Image | 5-(Bicyclo[2.2.1]hept-2-en-7-yl)-5H-benzo[b]phosphindole 5-oxide | C19H17OP

5-(Bicyclo[2.2.1]hept-2-en-7-yl)-5H-benzo[b]phosphindole 5-oxide

  • Molecular FormulaC19H17OP
  • Average mass292.311 Da
  • Monoisotopic mass292.101715 Da
  • ChemSpider ID13178960

More details:

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

5-(Bicyclo[2.2.1]hept-2-en-7-yl)-5H-benzo[b]phosphindol-5-oxid [German] [ACD/IUPAC Name]
5-(Bicyclo[2.2.1]hept-2-en-7-yl)-5H-benzo[b]phosphindole 5-oxide [ACD/IUPAC Name]
5H-Benzo[b]phosphindole, 5-bicyclo[2.2.1]hept-2-en-7-yl-, 5-oxide [ACD/Index Name]
5-Oxyde de 5-(bicyclo[2.2.1]hept-2-én-7-yl)-5H-benzo[b]phosphindole [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 430.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 213.9±23.2 °C
Index of Refraction: 1.660
Molar Refractivity: 84.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#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: 27 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 228.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-007  (Modified Grain method)
    Subcooled liquid VP: 2.47E-006 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):  0.5722
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.463E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -6.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6084
   Biowin2 (Non-Linear Model)     :   0.2419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0026
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1961
 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):  0.000329 Pa (2.47E-006 mm Hg)
  Log Koa (Koawin est  ): 10.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00911 
       Octanol/air (Koa) model:  0.00592 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.422 
       Octanol/air (Koa) model:  0.321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.5900 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.871 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1665
      Log Koc:  3.221 

 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 = 2.245 (BCF = 175.8)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.494E+005  hours   (6225 days)
    Half-Life from Model Lake :  1.63E+006  hours   (6.792E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0261          1.01         1000       
   Water     14.9            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  2.3             8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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