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Search term: 189001-04-5 (Found by synonym)
ChemSpider 2D Image | 2,2'''-Dibromo-4,4':2',2'':4'',4'''-quaterpyridine | C20H12Br2N4

2,2'''-Dibromo-4,4':2',2'':4'',4'''-quaterpyridine

  • Molecular FormulaC20H12Br2N4
  • Average mass468.144 Da
  • Monoisotopic mass465.942871 Da
  • ChemSpider ID9013294

More details:

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

2,2'''-Dibrom-4,4':2',2'':4'',4'''-quaterpyridin [German] [ACD/IUPAC Name]
2,2'''-Dibromo-4,4':2',2'':4'',4'''-quaterpyridine [ACD/IUPAC Name]
2,2'''-Dibromo-4,4':2',2'':4'',4'''-quaterpyridine [French] [ACD/IUPAC Name]
4,4':2',2'':4'',4'''-Quaterpyridine, 2,2'''-dibromo- [ACD/Index Name]
189001-04-5 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 552.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 287.8±28.7 °C
Index of Refraction: 1.664
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1217.59
ACD/KOC (pH 5.5): 5625.98
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1217.62
ACD/KOC (pH 7.4): 5626.11
Polar Surface Area: 52 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 290.6±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-012  (Modified Grain method)
    Subcooled liquid VP: 6.21E-010 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):  0.238
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.066E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -16.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3143
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0359  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7903  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3824
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.2552
 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):  8.28E-008 Pa (6.21E-010 mm Hg)
  Log Koa (Koawin est  ): 20.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.2 
       Octanol/air (Koa) model:  1.08E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4547 E-12 cm3/molecule-sec
      Half-Life =     4.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.704E+004
      Log Koc:  4.569 

 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 = 2.619 (BCF = 416.4)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.111E+015  hours   (4.63E+013 days)
    Half-Life from Model Lake : 1.212E+016  hours   (5.051E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       4.31e-009       105          1000       
   Water     3.76            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.59            3.89e+004    0          
     Persistence Time: 8.38e+003 hr

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