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Search term: VFUDMQLBKNMONU (Found by InChIKey (skeleton match))
ChemSpider 2D Image | CBP | C36H24N2

CBP

  • Molecular FormulaC36H24N2
  • Average mass484.589 Da
  • Monoisotopic mass484.193939 Da
  • ChemSpider ID9423749

More details:

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

4,4′-bis(carbazol-9-yl)biphenyl
4,4′-bis(N-carbazolyl)biphenyl
4,4'-Bis(9-carbazolyl)-1,1'-biphenyl
4,4'-Bis(carbazol-9-yl)biphenyl
4,4'-Bis(N-carbazolyl)-1,1'-biphenyl
4,4-Bis(N-carbazolyl)-1,1-biphenyl
4,4-N,N'-Dicarbazole-1,1'-biphenyl
58328-31-7 [RN]
9,9'-(4,4'-Biphenyldiyl)bis(9H-carbazol) [German] [ACD/IUPAC Name]
9,9'-(4,4'-Biphenyldiyl)bis(9H-carbazole) [ACD/IUPAC Name]
More...

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

660124_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 700.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 377.6±32.9 °C
Index of Refraction: 1.697
Molar Refractivity: 156.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 11.93
ACD/LogD (pH 5.5): 10.03
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6835761.50
ACD/LogD (pH 7.4): 10.03
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6835761.50
Polar Surface Area: 10 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 404.8±7.0 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) =  9.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-016  (Modified Grain method)
    Subcooled liquid VP: 4.74E-013 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):  2.538e-007
       log Kow used: 9.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8461e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.88  (KowWin est)
  Log Kaw used:  -8.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1063
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6187  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5726  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7020
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6039
 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):  6.32E-011 Pa (4.74E-013 mm Hg)
  Log Koa (Koawin est  ): 18.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E+004 
       Octanol/air (Koa) model:  8.97E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.538E+009
      Log Koc:  9.877 

 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 = 0.862 (BCF = 7.281)
       log Kow used: 9.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.542E+007  hours   (1.059E+006 days)
    Half-Life from Model Lake : 2.773E+008  hours   (1.156E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0053          1.28         1000       
   Water     0.74            4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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