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Search term: 163087-28-3 (Found by approved synonym)
ChemSpider 2D Image | 4'-(9-Anthryl)-2,2':6',2''-terpyridin | C29H19N3

4'-(9-Anthryl)-2,2':6',2''-terpyridin

  • Molecular FormulaC29H19N3
  • Average mass409.481 Da
  • Monoisotopic mass409.157898 Da
  • ChemSpider ID4417181

More details:

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

163087-28-3 [RN]
2,2':6',2''-Terpyridine, 4'-(9-anthracenyl)- [ACD/Index Name]
4'-(9-Anthracenyl)-2,2':6',2''-terpyridine
4'-(9-Anthryl)-2,2':6',2''-terpyridin
4'-(9-Anthryl)-2,2':6',2''-terpyridin [German] [ACD/IUPAC Name]
4'-(9-Anthryl)-2,2':6',2''-terpyridine [ACD/IUPAC Name]
4'-(9-Anthryl)-2,2':6',2''-terpyridine [French] [ACD/IUPAC Name]
2,2':6',2''-Terpyridine,4'-(9-anthracenyl)
4-(9-anthracenyl)-2,2:6,2-terpyridine
4'-(9-ANTHRACENYL)-2,2':6',2'-TERPYRIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E4 [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: 583.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 252.2±21.7 °C
    Index of Refraction: 1.709
    Molar Refractivity: 130.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.03
    ACD/LogD (pH 5.5): 6.91
    ACD/BCF (pH 5.5): 102617.49
    ACD/KOC (pH 5.5): 131202.72
    ACD/LogD (pH 7.4): 6.95
    ACD/BCF (pH 7.4): 111755.10
    ACD/KOC (pH 7.4): 142885.70
    Polar Surface Area: 39 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 333.2±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-014  (Modified Grain method)
    Subcooled liquid VP: 6.86E-012 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):  0.001355
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-017  atm-m3/mole
   Group Method:   1.81E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.454E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -14.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0889
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6517  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2007  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4504
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9461
 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):  9.15E-010 Pa (6.86E-012 mm Hg)
  Log Koa (Koawin est  ): 20.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E+003 
       Octanol/air (Koa) model:  1.36E+008 
   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 =  72.7151 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.765 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    :  9.097E+006
      Log Koc:  6.959 

 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 = 3.975 (BCF = 9442)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.546E+013  hours   (2.727E+012 days)
    Half-Life from Model Lake : 7.141E+014  hours   (2.975E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       4.76e-006       3.53         1000       
   Water     1.12            4.32e+003    1000       
   Soil      59.7            8.64e+003    1000       
   Sediment  39.2            3.89e+004    0          
     Persistence Time: 1.32e+004 hr

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