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Search term: 316800-47-2 (Found by approved synonym)
ChemSpider 2D Image | 4',5,5''-Trimethyl-2,2':6',2''-terpyridin | C18H17N3

4',5,5''-Trimethyl-2,2':6',2''-terpyridin

  • Molecular FormulaC18H17N3
  • Average mass275.348 Da
  • Monoisotopic mass275.142242 Da
  • ChemSpider ID19104482

More details:

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

2,2':6',2''-Terpyridine, 4',5,5''-trimethyl- [ACD/Index Name]
316800-47-2 [RN]
4',5,5’’-Trimethyl-2,2':6',2''-terpyridine
4',5,5''-Trimethyl-2,2':6',2''-terpyridin
4',5,5''-Trimethyl-2,2':6',2''-terpyridin [German] [ACD/IUPAC Name]
4',5,5''-Trimethyl-2,2':6',2''-terpyridine [ACD/IUPAC Name]
4',5,5''-Triméthyl-2,2':6',2''-terpyridine
4',5,5''-Triméthyl-2,2':6',2''-terpyridine [French] [ACD/IUPAC Name]
2,2':6',2''-Terpyridine,4',5,5''-trimethyl- (9CI)
2,2':6',2''-Terpyridine,4',5,5''-trimethyl-(9ci)
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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: 427.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 186.9±20.3 °C
    Index of Refraction: 1.593
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 319.63
    ACD/KOC (pH 5.5): 1971.20
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 438.89
    ACD/KOC (pH 7.4): 2706.67
    Polar Surface Area: 39 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 248.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-008  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  14.43
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-014  atm-m3/mole
   Group Method:   5.87E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.106E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -11.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3168
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7236  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0174
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8805
 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):  0.000163 Pa (1.22E-006 mm Hg)
  Log Koa (Koawin est  ): 15.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  250 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.4 
       Mackay model           :  0.596 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8990 E-12 cm3/molecule-sec
      Half-Life =     2.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7962
      Log Koc:  3.901 

 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 = 2.070 (BCF = 117.5)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.655E+010  hours   (6.896E+008 days)
    Half-Life from Model Lake : 1.806E+011  hours   (7.523E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       1.97e-007       52.4         1000       
   Water     4.6             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.661           3.89e+004    0          
     Persistence Time: 7.72e+003 hr

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