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Search term: 805229-11-2 (Found by synonym)
ChemSpider 2D Image | 4'-(1H-Pyrrol-1-yl)-2,2':6',2''-terpyridine | C19H14N4

4'-(1H-Pyrrol-1-yl)-2,2':6',2''-terpyridine

  • Molecular FormulaC19H14N4
  • Average mass298.341 Da
  • Monoisotopic mass298.121857 Da
  • ChemSpider ID9475961

More details:

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

2,2':6',2''-Terpyridine, 4'-(1H-pyrrol-1-yl)- [ACD/Index Name]
4'-(1H-Pyrrol-1-yl)-2,2':6',2''-terpyridin [German] [ACD/IUPAC Name]
4'-(1H-Pyrrol-1-yl)-2,2':6',2''-terpyridine [ACD/IUPAC Name]
4'-(1H-Pyrrol-1-yl)-2,2':6',2''-terpyridine [French] [ACD/IUPAC Name]
4'-(1H-pyrrol-1-yl)--2,2?;6?,2?-terpyridine
4'-(1H-pyrrol-1-yl)--2,2’
6-(pyridin-2-yl)-4-(1H-pyrrol-1-yl)-2,2'-bipyridine
6’,2”-terpyridine
805229-11-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 267.6±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 93.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 168.54
ACD/KOC (pH 5.5): 1351.80
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.82
ACD/KOC (pH 7.4): 1402.18
Polar Surface Area: 44 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 249.3±7.0 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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.19E-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):  74.78
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-019  atm-m3/mole
   Group Method:   9.09E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.512E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -16.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1418
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8973  (months      )
   Biowin4 (Primary Survey Model) :   3.3611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1609
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4233
 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):  1.09E-005 Pa (8.19E-008 mm Hg)
  Log Koa (Koawin est  ): 19.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  5.61E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.2255 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.838E+004
      Log Koc:  4.584 

 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 = 1.306 (BCF = 20.23)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.113E+014  hours   (4.636E+012 days)
    Half-Life from Model Lake : 1.214E+015  hours   (5.057E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       7.89e-010       2.27         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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