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Search term: 149817-62-9 (Found by approved synonym)
ChemSpider 2D Image | 4'-Brom-2,2':6',2''-terpyridin | C15H10BrN3

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

  • Molecular FormulaC15H10BrN3
  • Average mass312.164 Da
  • Monoisotopic mass311.005798 Da
  • ChemSpider ID8790361

More details:

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

149817-62-9 [RN]
2,2':6',2''-Terpyridine, 4'-bromo- [ACD/Index Name]
2,2':6',2''-Terpyridine,4'-bromo-
4'-Brom-2,2':6',2''-terpyridin
4'-Brom-2,2':6',2''-terpyridin [German] [ACD/IUPAC Name]
4'-Bromo-2,2':6',2''-terpyridine [ACD/IUPAC Name]
4'-Bromo-2,2':6',2''-terpyridine [French] [ACD/IUPAC Name]
4-bromo-6-(pyridin-2-yl)-2,2'-bipyridine
[149817-62-9] [RN]
4/'-BROMO-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: 1.4±0.1 g/cm3
Boiling Point: 422.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 209.2±27.3 °C
Index of Refraction: 1.636
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 156.78
ACD/KOC (pH 5.5): 1282.15
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.26
ACD/KOC (pH 7.4): 1335.11
Polar Surface Area: 39 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 54.7±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-008  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  38.7
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-014  atm-m3/mole
   Group Method:   1.99E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.991E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -11.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0249
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7308  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0681
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.8050
 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):  0.000205 Pa (1.54E-006 mm Hg)
  Log Koa (Koawin est  ): 14.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0146 
       Octanol/air (Koa) model:  150 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.345 
       Mackay model           :  0.539 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6501 E-12 cm3/molecule-sec
      Half-Life =     6.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.442 (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 = 1.491 (BCF = 30.98)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.198E+010  hours   (2.166E+009 days)
    Half-Life from Model Lake : 5.671E+011  hours   (2.363E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       7.69e-008       156          1000       
   Water     7.98            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.155           3.89e+004    0          
     Persistence Time: 6.01e+003 hr

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