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Search term: 145533-40-0 (Found by approved synonym)
ChemSpider 2D Image | 4'-Ethoxy-2,2':6',2''-terpyridine | C17H15N3O

4'-Ethoxy-2,2':6',2''-terpyridine

  • Molecular FormulaC17H15N3O
  • Average mass277.320 Da
  • Monoisotopic mass277.121521 Da
  • ChemSpider ID8048798

More details:

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

145533-40-0 [RN]
2,2':6',2''-Terpyridine, 4'-ethoxy- [ACD/Index Name]
4'-Ethoxy-2,2':6',2''-terpyridin [German] [ACD/IUPAC Name]
4'-Ethoxy-2,2':6',2''-terpyridine [ACD/IUPAC Name]
4'-Éthoxy-2,2':6',2''-terpyridine [French] [ACD/IUPAC Name]
4/'-ETHOXY-2,2/':6/',2/'/'-TERPYRIDINE
4'-ETHOXY-2,2':6',2'-TERPYRIDINE
MFCD06796979

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 431.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 155.5±17.6 °C
    Index of Refraction: 1.590
    Molar Refractivity: 81.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 88.73
    ACD/KOC (pH 5.5): 824.10
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.16
    ACD/KOC (pH 7.4): 967.43
    Polar Surface Area: 48 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 240.2±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  115.2
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-015  atm-m3/mole
   Group Method:   5.23E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.711E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -12.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2837
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8857  (months      )
   Biowin4 (Primary Survey Model) :   3.4685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1138
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.9294
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 15.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7741 E-12 cm3/molecule-sec
      Half-Life =     0.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.1E+005
      Log Koc:  5.491 

 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 = 1.246 (BCF = 17.63)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.864E+010  hours   (7.768E+008 days)
    Half-Life from Model Lake : 2.034E+011  hours   (8.474E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       5.72e-007       13           1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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