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Search term: 158014-74-5 (Found by approved synonym)
ChemSpider 2D Image | 4-(2,2':6',2''-Terpyridin-4'-yl)benzoic acid | C22H15N3O2

4-(2,2':6',2''-Terpyridin-4'-yl)benzoic acid

  • Molecular FormulaC22H15N3O2
  • Average mass353.373 Da
  • Monoisotopic mass353.116425 Da
  • ChemSpider ID13593692

More details:

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

158014-74-5 [RN]
4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic acid
4-(2,2':6',2''-Terpyridin-4'-yl)benzoesäure [German] [ACD/IUPAC Name]
4-(2,2':6',2''-Terpyridin-4'-yl)benzoic acid [ACD/IUPAC Name]
Acide 4-(2,2':6',2''-terpyridin-4'-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2,2':6',2''-terpyridin]-4'-yl- [ACD/Index Name]
[158014-74-5] [RN]
4-([12,22:26,32-Terpyridin]-24-yl)benzoic acid
4-([2,2',6',2''-TERPYRIDIN]-4'-YL)BENZOIC ACID
4-([2,2':6',2''-terpyridin]-4'-yl)benzoicacid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 560.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 293.0±30.1 °C
    Index of Refraction: 1.650
    Molar Refractivity: 101.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 26.25
    ACD/KOC (pH 5.5): 110.28
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 1.55
    ACD/KOC (pH 7.4): 6.53
    Polar Surface Area: 76 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 277.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-013  (Modified Grain method)
    Subcooled liquid VP: 2.45E-010 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):  4.971
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-019  atm-m3/mole
   Group Method:   3.22E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.213E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -17.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2925
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8636  (months      )
   Biowin4 (Primary Survey Model) :   3.2894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0524
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6888
 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):  3.27E-008 Pa (2.45E-010 mm Hg)
  Log Koa (Koawin est  ): 20.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.8 
       Octanol/air (Koa) model:  2.17E+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 =   4.9997 E-12 cm3/molecule-sec
      Half-Life =     2.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.672 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    :  7.811E+005
      Log Koc:  5.893 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-020 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.418E+016  hours   (1.424E+015 days)
    Half-Life from Model Lake : 3.729E+017  hours   (1.554E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       9.42e-010       51.3         1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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