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Search term: 129077-51-6 (Found by approved synonym)
ChemSpider 2D Image | 4'-(4-Nitrophenyl)-2,2':6',2''-terpyridin | C21H14N4O2

4'-(4-Nitrophenyl)-2,2':6',2''-terpyridin

  • Molecular FormulaC21H14N4O2
  • Average mass354.362 Da
  • Monoisotopic mass354.111664 Da
  • ChemSpider ID859119

More details:

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

129077-51-6 [RN]
2,2':6',2''-Terpyridine, 4'-(4-nitrophenyl)- [ACD/Index Name]
4'-(4-Nitrophenyl)-2,2':6',2''-terpyridin
4'-(4-Nitrophenyl)-2,2':6',2''-terpyridin [German] [ACD/IUPAC Name]
4'-(4-Nitrophenyl)-2,2':6',2''-terpyridine [ACD/IUPAC Name]
4'-(4-Nitrophényl)-2,2':6',2''-terpyridine
4'-(4-Nitrophényl)-2,2':6',2''-terpyridine [French] [ACD/IUPAC Name]
2,2':6',2''-Terpyridine,4'-(4-nitrophenyl)-
4-(4-nitrophenyl)-2,2:6,2-terpyridine
4'-(4'''-Nitrophenyl)-2,2':6',2''-terpyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-314/41069411 [DBID]
ZINC00644685 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 536.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 278.0±28.7 °C
    Index of Refraction: 1.649
    Molar Refractivity: 100.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 867.28
    ACD/KOC (pH 5.5): 4331.02
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 925.65
    ACD/KOC (pH 7.4): 4622.50
    Polar Surface Area: 84 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 276.8±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-020  (Modified Grain method)
    Subcooled liquid VP: 3.73E-017 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):  414.9
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.536E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -24.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1146
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7713  (months      )
   Biowin4 (Primary Survey Model) :   3.2788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3398
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9856
 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):  4.97E-015 Pa (3.73E-017 mm Hg)
  Log Koa (Koawin est  ): 25.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E+008 
       Octanol/air (Koa) model:  2.2E+013 
   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 =   3.9497 E-12 cm3/molecule-sec
      Half-Life =     2.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.497 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    :  7.36E+006
      Log Koc:  6.867 

 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 = 0.329 (BCF = 2.135)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.849E+023  hours   (7.703E+021 days)
    Half-Life from Model Lake : 2.017E+024  hours   (8.404E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.37e-009       65           1000       
   Water     37.9            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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