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Search term: 247058-06-6 (Found by approved synonym)
ChemSpider 2D Image | Methyl-2,2':6',2''-terpyridin-4'-carboxylat | C17H13N3O2

Methyl-2,2':6',2''-terpyridin-4'-carboxylat

  • Molecular FormulaC17H13N3O2
  • Average mass291.304 Da
  • Monoisotopic mass291.100769 Da
  • ChemSpider ID8765022

More details:

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

[2,2':6',2''-Terpyridine]-4'-carboxylic acid, methyl ester [ACD/Index Name]
2,2':6',2''-Terpyridine-4'-carboxylate de méthyle
2,2':6',2''-Terpyridine-4'-carboxylate de méthyle [French] [ACD/IUPAC Name]
247058-06-6 [RN]
Methyl 2,2':6',2''-terpyridine-4'-carboxylate [ACD/IUPAC Name]
methyl 6-(pyridin-2-yl)-[2,2'-bipyridine]-4-carboxylate
Methyl-2,2':6',2''-terpyridin-4'-carboxylat
Methyl-2,2':6',2''-terpyridin-4'-carboxylat [German] [ACD/IUPAC Name]
[247058-06-6] [RN]
4-(2-Aminoethyl)-5-oxo-3-phenyl-2,5-dihydro-1H-pyrazole-1-carbothioamide [ACD/IUPAC Name]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 484.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.6±28.7 °C
    Index of Refraction: 1.602
    Molar Refractivity: 81.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 44.63
    ACD/KOC (pH 5.5): 521.60
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.49
    ACD/KOC (pH 7.4): 543.28
    Polar Surface Area: 65 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 237.6±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 5.31E-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):  407.7
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-016  atm-m3/mole
   Group Method:   1.62E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.684E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -13.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3193
   Biowin2 (Non-Linear Model)     :   0.1232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0531  (months      )
   Biowin4 (Primary Survey Model) :   3.6002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1713
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.8973
 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):  7.08E-005 Pa (5.31E-007 mm Hg)
  Log Koa (Koawin est  ): 15.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0424 
       Octanol/air (Koa) model:  807 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.605 
       Mackay model           :  0.772 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7501 E-12 cm3/molecule-sec
      Half-Life =     6.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.106E+005
      Log Koc:  5.044 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.679 (BCF = 4.774)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.168E+012  hours   (2.57E+011 days)
    Half-Life from Model Lake : 6.729E+013  hours   (2.804E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       4.03e-009       147          1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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