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Search term: 148332-31-4 (Found by approved synonym)
ChemSpider 2D Image | Ethyl-2,2':6',2''-terpyridin-4'-carboxylat | C18H15N3O2

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

  • Molecular FormulaC18H15N3O2
  • Average mass305.331 Da
  • Monoisotopic mass305.116425 Da
  • ChemSpider ID2043448

More details:

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

[2,2':6',2''-Terpyridine]-4'-carboxylic acid ethyl ester
[2,2':6',2''-Terpyridine]-4'-carboxylic acid, ethyl ester [ACD/Index Name]
148332-31-4 [RN]
2,2':6',2''-Terpyridine-4'-carboxylate d'éthyle
2,2':6',2''-Terpyridine-4'-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ETHYL 2,2':6',2''-TERPYRIDINE-4'-CARBOXYLATE [ACD/IUPAC Name]
Ethyl-2,2':6',2''-terpyridin-4'-carboxylat
Ethyl-2,2':6',2''-terpyridin-4'-carboxylat [German] [ACD/IUPAC Name]
[2,2':6',2''-Terpyridine]-4'-carboxylicacid, ethyl ester
[2,2':6',2''-Terpyridine]-4'-carboxylicacid,ethyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 492.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.9±28.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 86.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.38
    ACD/KOC (pH 5.5): 957.71
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.90
    ACD/KOC (pH 7.4): 999.21
    Polar Surface Area: 65 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 254.1±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-009  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  128.6
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-016  atm-m3/mole
   Group Method:   2.18E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -13.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3127
   Biowin2 (Non-Linear Model)     :   0.1032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0221  (months      )
   Biowin4 (Primary Survey Model) :   3.5799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1790
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.9233
 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):  3.64E-005 Pa (2.73E-007 mm Hg)
  Log Koa (Koawin est  ): 15.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0824 
       Octanol/air (Koa) model:  1.88E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.749 
       Mackay model           :  0.868 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1996 E-12 cm3/molecule-sec
      Half-Life =     3.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.04E+005
      Log Koc:  5.310 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.057 (BCF = 11.4)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.693E+012  hours   (1.955E+011 days)
    Half-Life from Model Lake :  5.12E+013  hours   (2.133E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       7.12e-009       80.2         1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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