ChemSpider 2D Image | 9-Benzylidenexanthene | C20H14O

9-Benzylidenexanthene

  • Molecular FormulaC20H14O
  • Average mass270.325 Da
  • Monoisotopic mass270.104462 Da
  • ChemSpider ID541331

More details:

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

9-Benzyliden-9H-xanthen [German] [ACD/IUPAC Name]
9-Benzylidene-9H-xanthene [ACD/IUPAC Name]
9-Benzylidène-9H-xanthène [French] [ACD/IUPAC Name]
9-Benzylidenexanthene
9H-Xanthene, 9-(phenylmethylene)- [ACD/Index Name]
27980-52-5 [RN]
9-(PHENYLMETHYLIDENE)-9H-XANTHENE
9-(PHENYLMETHYLIDENE)XANTHENE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 390.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 188.5±20.8 °C
Index of Refraction: 1.691
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 9993.92
ACD/KOC (pH 5.5): 25386.37
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 9993.92
ACD/KOC (pH 7.4): 25386.37
Polar Surface Area: 9 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 224.9±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-007  (Modified Grain method)
    Subcooled liquid VP: 9.01E-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):  0.01641
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -4.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8788
   Biowin2 (Non-Linear Model)     :   0.9615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2162
   Biowin6 (MITI Non-Linear Model):   0.0858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0818
 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):  0.0012 Pa (9.01E-006 mm Hg)
  Log Koa (Koawin est  ): 10.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0025 
       Octanol/air (Koa) model:  0.00658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0827 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.9850 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.451E+006
      Log Koc:  6.162 

 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 = 3.749 (BCF = 5614)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1752  hours   (73 days)
    Half-Life from Model Lake : 1.925E+004  hours   (802.1 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.00192         0.0879       1000       
   Water     5.26            900          1000       
   Soil      39.4            1.8e+003     1000       
   Sediment  55.3            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

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