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Search term: 17824-83-8 (Found by approved synonym)
ChemSpider 2D Image | TETRACHLOROPICOLINONITRILE | C6Cl4N2

TETRACHLOROPICOLINONITRILE

  • Molecular FormulaC6Cl4N2
  • Average mass241.890 Da
  • Monoisotopic mass239.881561 Da
  • ChemSpider ID78771

More details:

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

17824-83-8 [RN]
241-784-6 [EINECS]
2-Pyridinecarbonitrile, 3,4,5,6-tetrachloro- [ACD/Index Name]
3,4,5,6-Tetrachlor-2-pyridincarbonitril [German] [ACD/IUPAC Name]
3,4,5,6-Tetrachloro-2-pyridinecarbonitrile [ACD/IUPAC Name]
3,4,5,6-Tétrachloro-2-pyridinecarbonitrile [French] [ACD/IUPAC Name]
3,4,5,6-tetrachloropicolinonitrile
3,4,5,6-tetrachloropyridine-2-carbonitrile
MFCD00087969 [MDL number]
Pyridine-2-carbonitrile, 3,4,5,6-tetrachloro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00139448 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 297.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 133.6±25.9 °C
Index of Refraction: 1.621
Molar Refractivity: 48.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.22
ACD/KOC (pH 5.5): 1467.21
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 186.22
ACD/KOC (pH 7.4): 1467.21
Polar Surface Area: 37 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 137.7±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000189  (Modified Grain method)
    Subcooled liquid VP: 0.00114 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):  44.86
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -4.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0551
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5417  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7534  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0554
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1319
 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):  0.152 Pa (0.00114 mm Hg)
  Log Koa (Koawin est  ): 7.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-005 
       Octanol/air (Koa) model:  3.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000712 
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.000315 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0028 E-12 cm3/molecule-sec
      Half-Life =  3880.975 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  733.3
      Log Koc:  2.865 

 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 = 1.556 (BCF = 35.95)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        702  hours   (29.25 days)
    Half-Life from Model Lake :       7789  hours   (324.5 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.754           9.31e+004    1000       
   Water     10.1            4.32e+003    1000       
   Soil      88.9            8.64e+003    1000       
   Sediment  0.239           3.89e+004    0          
     Persistence Time: 3.78e+003 hr

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