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Search term: 72036-41-0 (Found by approved synonym)
ChemSpider 2D Image | 4'-Methyl-2,2':6',2''-terpyridin | C16H13N3

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

  • Molecular FormulaC16H13N3
  • Average mass247.294 Da
  • Monoisotopic mass247.110947 Da
  • ChemSpider ID9119982

More details:

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

2,2':6',2''-Terpyridine, 4'-methyl- [ACD/Index Name]
2,2':6',2''-Terpyridine,4'-methyl-
4'-Methyl-2,2':6',2''-terpyridin
4'-Methyl-2,2':6',2''-terpyridin [German] [ACD/IUPAC Name]
4'-Methyl-2,2':6',2''-terpyridine [ACD/IUPAC Name]
4'-Méthyl-2,2':6',2''-terpyridine
4'-Méthyl-2,2':6',2''-terpyridine [French] [ACD/IUPAC Name]
72036-41-0 [RN]
4-Methyl-2,2:6,2-terpyridine
4'-METHYL-2,2':6',2'-TERPYRIDINE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 401.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 178.5±20.3 °C
    Index of Refraction: 1.607
    Molar Refractivity: 74.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 84.05
    ACD/KOC (pH 5.5): 801.11
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.13
    ACD/KOC (pH 7.4): 906.74
    Polar Surface Area: 39 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 215.9±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-007  (Modified Grain method)
    Subcooled liquid VP: 4.52E-006 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):  178.4
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-014  atm-m3/mole
   Group Method:   5.11E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.046E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -11.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2208
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9353  (months      )
   Biowin4 (Primary Survey Model) :   3.3662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0004
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4332
 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):  0.000603 Pa (4.52E-006 mm Hg)
  Log Koa (Koawin est  ): 13.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00498 
       Octanol/air (Koa) model:  24.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3367 E-12 cm3/molecule-sec
      Half-Life =     2.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3035
      Log Koc:  3.482 

 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 = 1.227 (BCF = 16.87)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.802E+010  hours   (7.507E+008 days)
    Half-Life from Model Lake : 1.966E+011  hours   (8.19E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       3.61e-007       59.2         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

    Click to predict properties on the Chemicalize site


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