ChemSpider 2D Image | {[(5-Chloro-2-pyridinyl)amino]methylene}malononitrile | C9H5ClN4

{[(5-Chloro-2-pyridinyl)amino]methylene}malononitrile

  • Molecular FormulaC9H5ClN4
  • Average mass204.616 Da
  • Monoisotopic mass204.020279 Da
  • ChemSpider ID584350

More details:






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

{[(5-Chlor-2-pyridinyl)amino]methylen}malononitril [German] [ACD/IUPAC Name]
{[(5-Chloro-2-pyridinyl)amino]methylene}malononitrile [ACD/IUPAC Name]
{[(5-Chloro-2-pyridinyl)amino]méthylène}malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[[(5-chloro-2-pyridinyl)amino]methylene]- [ACD/Index Name]
{[(5-chloro-2-pyridyl)amino]methylene}methane-1,1-dicarbonitrile
102781-25-9 [RN]
2-[(5-Chloro-pyridin-2-ylamino)-methylene]-malononitrile
2-[[(5-CHLOROPYRIDIN-2-YL)AMINO]METHYLIDENE]PROPANEDINITRILE
2-{[(5-chloropyridin-2-yl)amino]methylidene}propanedinitrile
MFCD01630280

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

BAS 04836842 [DBID]
ZINC00032394 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 345.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 162.8±27.9 °C
Index of Refraction: 1.651
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.73
ACD/KOC (pH 5.5): 177.38
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.73
ACD/KOC (pH 7.4): 177.38
Polar Surface Area: 73 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 143.8±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-006  (Modified Grain method)
    Subcooled liquid VP: 3.89E-005 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):  1754
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.881E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -11.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6934
   Biowin2 (Non-Linear Model)     :   0.9788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0265  (months      )
   Biowin4 (Primary Survey Model) :   3.1297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0925
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4372
 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):  0.00519 Pa (3.89E-005 mm Hg)
  Log Koa (Koawin est  ): 13.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000578 
       Octanol/air (Koa) model:  3.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0205 
       Mackay model           :  0.0442 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6982 E-12 cm3/molecule-sec
      Half-Life =     2.892 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.707 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000438 E-17 cm3/molecule-sec
      Half-Life =  2619.425 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  391.8
      Log Koc:  2.593 

 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 = 0.299 (BCF = 1.992)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.373E+010  hours   (9.886E+008 days)
    Half-Life from Model Lake : 2.588E+011  hours   (1.078E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.55e-007       69.3         1000       
   Water     38.7            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr




                    

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