ChemSpider 2D Image | 9-(9H-Xanthen-9-ylidene)-9H-xanthene | C26H16O2

9-(9H-Xanthen-9-ylidene)-9H-xanthene

  • Molecular FormulaC26H16O2
  • Average mass360.404 Da
  • Monoisotopic mass360.115021 Da
  • ChemSpider ID61509

More details:

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

517-45-3 [RN]
9-(9H-Xanthen-9-yliden)-9H-xanthen [German] [ACD/IUPAC Name]
9-(9H-Xanthen-9-ylidene)-9H-xanthene [ACD/IUPAC Name]
9-(9H-Xanthén-9-ylidène)-9H-xanthène [French] [ACD/IUPAC Name]
9H-Xanthene, 9- (9H-xanthen-9-ylidene)-
9H-Xanthene, 9-(9H-xanthen-9-ylidene)- [ACD/Index Name]
"9,9`-BIXANTHENYLIDENE"|"9,9`-BIXANTHENYLIDENE"
208-241-5 [EINECS]
208-241-5MFCD00597968
9-(XANTHEN-9-YLIDENE)XANTHENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36541063 [DBID]
NSC15906 [DBID]
ZINC01733739 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 494.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 188.4±28.3 °C
Index of Refraction: 1.711
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.49
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 242690.45
ACD/KOC (pH 5.5): 248998.02
ACD/LogD (pH 7.4): 7.39
ACD/BCF (pH 7.4): 242690.45
ACD/KOC (pH 7.4): 248998.02
Polar Surface Area: 18 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 277.2±3.0 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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-010  (Modified Grain method)
    Subcooled liquid VP: 2.79E-008 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):  0.0004105
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.348e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.281E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -6.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8398
   Biowin2 (Non-Linear Model)     :   0.9159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1619
   Biowin6 (MITI Non-Linear Model):   0.0352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3348
 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):  3.72E-006 Pa (2.79E-008 mm Hg)
  Log Koa (Koawin est  ): 14.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  26.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.5038 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  3628.799805 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.455 Min
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.032E+008
      Log Koc:  8.014 

 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 = 4.766 (BCF = 5.829e+004)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.537E+005  hours   (1.89E+004 days)
    Half-Life from Model Lake : 4.949E+006  hours   (2.062E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.000121        0.00755      1000       
   Water     2.14            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.1            8.1e+003     0          
     Persistence Time: 3.01e+003 hr

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