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Search term: 143578-41-0 (Found by approved synonym)
ChemSpider 2D Image | 6,6'-Dicyano-4,4'-dimethyl-2,2'-bipyridine | C14H10N4

6,6'-Dicyano-4,4'-dimethyl-2,2'-bipyridine

  • Molecular FormulaC14H10N4
  • Average mass234.256 Da
  • Monoisotopic mass234.090546 Da
  • ChemSpider ID14293953

More details:

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

[2,2'-Bipyridine]-6,6'-dicarbonitrile, 4,4'-dimethyl- [ACD/Index Name]
143578-41-0 [RN]
4,4'-Dimethyl-2,2'-bipyridin-6,6'-dicarbonitril
4,4'-Dimethyl-2,2'-bipyridin-6,6'-dicarbonitril [German] [ACD/IUPAC Name]
4,4'-Dimethyl-2,2'-bipyridine-6,6'-dicarbonitrile [ACD/IUPAC Name]
4,4'-Diméthyl-2,2'-bipyridine-6,6'-dicarbonitrile
4,4'-Diméthyl-2,2'-bipyridine-6,6'-dicarbonitrile [French] [ACD/IUPAC Name]
6,6'-Dicyano-4,4'-dimethyl-2,2'-bipyridine
4,4'-Dimethyl[2,2'-bipyridine]-6,6'-dicarbonitrile
4,4'-Dimethyl-[2,2'-bipyridine]-6,6'-dicarbonitrile

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

Density: 1.2±0.1 g/cm3
Boiling Point: 459.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 147.0±13.9 °C
Index of Refraction: 1.615
Molar Refractivity: 65.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.50
ACD/KOC (pH 5.5): 465.91
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.50
ACD/KOC (pH 7.4): 465.91
Polar Surface Area: 73 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 187.5±5.0 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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-007  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  717.3
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.414E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -11.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0502
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9387  (months      )
   Biowin4 (Primary Survey Model) :   3.2048  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2073
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9930
 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):  0.000553 Pa (4.15E-006 mm Hg)
  Log Koa (Koawin est  ): 13.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00542 
       Octanol/air (Koa) model:  2.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.164 
       Mackay model           :  0.303 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5957 E-12 cm3/molecule-sec
      Half-Life =    17.956 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.043E+004
      Log Koc:  4.483 

 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 = 0.508 (BCF = 3.22)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.112E+010  hours   (4.633E+008 days)
    Half-Life from Model Lake : 1.213E+011  hours   (5.054E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       8.96e-007       431          1000       
   Water     33.1            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

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