ChemSpider 2D Image | TRANS-9-STYRYLANTHRACENE | C22H16

TRANS-9-STYRYLANTHRACENE

  • Molecular FormulaC22H16
  • Average mass280.362 Da
  • Monoisotopic mass280.125214 Da
  • ChemSpider ID1408561
  • Double-bond stereo - Double-bond stereo


More details:






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

9-[(E)-2-Phenylvinyl]anthracen [German] [ACD/IUPAC Name]
9-[(E)-2-Phenylvinyl]anthracene [ACD/IUPAC Name]
9-[(E)-2-Phénylvinyl]anthracène [French] [ACD/IUPAC Name]
Anthracene, 9-[(E)-2-phenylethenyl]- [ACD/Index Name]
TRANS-9-STYRYLANTHRACENE
(9E)-Styrylanthracene
(E)9-(2-phenylvinyl)anthracene
1895-98-3 [RN]
9-[(E)-2-Phenylethenyl]anthracene
trans-1-(9-anthryl)-2-phenylethene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 476.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 71.2±0.8 kJ/mol
Flash Point: 236.5±14.5 °C
Index of Refraction: 1.762
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.29
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 50417.01
ACD/KOC (pH 5.5): 80851.24
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 50417.01
ACD/KOC (pH 7.4): 80851.24
Polar Surface Area: 0 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 240.9±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-008  (Modified Grain method)
    Subcooled liquid VP: 9.09E-007 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):  0.001661
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-006  atm-m3/mole
   Group Method:   2.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.751E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -4.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7422
   Biowin2 (Non-Linear Model)     :   0.6956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0055
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4288
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.1607
     BioHC Half-Life (days)     : 144.7611

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000121 Pa (9.09E-007 mm Hg)
  Log Koa (Koawin est  ): 11.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  0.0386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.472 
       Mackay model           :  0.664 
       Octanol/air (Koa) model:  0.756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.8394 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 103.4394 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.339 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.241 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.676E+006
      Log Koc:  6.428 

 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 = 4.595 (BCF = 3.933e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4191  hours   (174.6 days)
    Half-Life from Model Lake : 4.586E+004  hours   (1911 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0182          1.2          1000       
   Water     2.22            900          1000       
   Soil      29.6            1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 3.01e+003 hr




                    

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