Found 1 result

Search term: 294211-85-1 (Found by approved synonym)
ChemSpider 2D Image | 5,5''-Dimethyl-2,2':6',2''-terpyridine-4'-carboxylic acid | C18H15N3O2

5,5''-Dimethyl-2,2':6',2''-terpyridine-4'-carboxylic acid

  • Molecular FormulaC18H15N3O2
  • Average mass305.331 Da
  • Monoisotopic mass305.116425 Da
  • ChemSpider ID2043199

More details:

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

[2,2':6',2''-Terpyridine]-4'-carboxylic acid, 5,5''-dimethyl- [ACD/Index Name]
294211-85-1 [RN]
5,5''-DIMETHYL-[2,2':6',2''-TERPYRIDINE]-4'-CARBOXYLIC ACID
5,5''-Dimethyl-2,2':6',2''-terpyridin-4'-carbonsäure [German] [ACD/IUPAC Name]
5,5''-Dimethyl-2,2':6',2''-terpyridine-4'-carboxylic acid [ACD/IUPAC Name]
Acide 5,5''-diméthyl-2,2':6',2''-terpyridine-4'-carboxylique [French] [ACD/IUPAC Name]
[2,2':6',2''-TERPYRIDINE]-4'-CARBOXYLICACID, 5,5''-DIMETHYL- (9CI)
389117-41-3 [RN]
5,5'-DIMETHYL-[2,2':6',2'-TERPYRIDINE]-4'-CARBOXYLIC ACID
MFCD03411669

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 589.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 310.3±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 86.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 1.52
    ACD/KOC (pH 5.5): 10.23
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.70
    Polar Surface Area: 76 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 244.8±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.06E-008 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):  35.84
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14274 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 :   1.75E-018  atm-m3/mole
   Group Method:   4.66E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -16.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4247
   Biowin2 (Non-Linear Model)     :   0.0651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8201  (months      )
   Biowin4 (Primary Survey Model) :   3.2217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2289
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5179
 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):  2.75E-006 Pa (2.06E-008 mm Hg)
  Log Koa (Koawin est  ): 19.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  2.92E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6725 E-12 cm3/molecule-sec
      Half-Life =     4.002 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.424E+004
      Log Koc:  4.734 

 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: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.195E+015  hours   (9.148E+013 days)
    Half-Life from Model Lake : 2.395E+016  hours   (9.979E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       1.48e-010       96           1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement