ChemSpider 2D Image | 2,2'-(1,4-Butanediyl)bis(2,3-dihydro-1H-benzo[de]isophosphinoline) | C28H28P2

2,2'-(1,4-Butanediyl)bis(2,3-dihydro-1H-benzo[de]isophosphinoline)

  • Molecular FormulaC28H28P2
  • Average mass426.469 Da
  • Monoisotopic mass426.166626 Da
  • ChemSpider ID8987646

More details:

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

1H-Benz[de]isophosphinoline, 2,2'-(1,4-butanediyl)bis[2,3-dihydro- [ACD/Index Name]
2,2'-(1,4-Butandiyl)bis(2,3-dihydro-1H-benzo[de]isophosphinolin) [German] [ACD/IUPAC Name]
2,2'-(1,4-Butanediyl)bis(2,3-dihydro-1H-benzo[de]isophosphinoline) [ACD/IUPAC Name]
2,2'-(1,4-Butanediyl)bis(2,3-dihydro-1H-benzo[de]isophosphinoline) [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 646.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 368.1±37.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 26103.65
ACD/KOC (pH 5.5): 50473.12
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 26103.65
ACD/KOC (pH 7.4): 50473.12
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) =  9.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-012  (Modified Grain method)
    Subcooled liquid VP: 1.18E-009 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):  3.11e-006
       log Kow used: 9.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1421e-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 :   4.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.04  (KowWin est)
  Log Kaw used:  -7.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5445
   Biowin2 (Non-Linear Model)     :   0.0453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4831
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2345
 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):  1.57E-007 Pa (1.18E-009 mm Hg)
  Log Koa (Koawin est  ): 16.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.1 
       Octanol/air (Koa) model:  1.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6405 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 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    :  3.3E+008
      Log Koc:  8.519 

 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 = 2.018 (BCF = 104.3)
       log Kow used: 9.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.509E+006  hours   (1.045E+005 days)
    Half-Life from Model Lake : 2.737E+007  hours   (1.14E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0249          1.84         1000       
   Water     1.87            900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.9            8.1e+003     0          
     Persistence Time: 3.18e+003 hr

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