ChemSpider 2D Image | 2-[(5-Chloro-1-methyl-1H-pyridin-2-ylideneamino)-methylene]-malononitrile | C10H7ClN4

2-[(5-Chloro-1-methyl-1H-pyridin-2-ylideneamino)-methylene]-malononitrile

  • Molecular FormulaC10H7ClN4
  • Average mass218.642 Da
  • Monoisotopic mass218.035919 Da
  • ChemSpider ID675332

  • Double-bond stereo - Double-bond stereo

More details:

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

({[(2E)-5-Chloro-1-methylpyridin-2(1H)-ylidene]amino}methylene)malononitrile
{[(E)-(5-Chlor-1-methyl-2(1H)-pyridinyliden)amino]methylen}malononitril [German] [ACD/IUPAC Name]
{[(E)-(5-Chloro-1-methyl-2(1H)-pyridinylidene)amino]methylene}malononitrile [ACD/IUPAC Name]
{[(E)-(5-Chloro-1-méthyl-2(1H)-pyridinylidène)amino]méthylène}malononitrile [French] [ACD/IUPAC Name]
2-[(5-Chloro-1-methyl-1H-pyridin-2-ylideneamino)-methylene]-malononitrile
Propanedinitrile, 2-[[[(2E)-5-chloro-1-methyl-2(1H)-pyridinylidene]amino]methylene]- [ACD/Index Name]
({[(2E)-5-chloro-1-methylpyridin-2(1H)-ylidene]amino}methylidene)propanedinitrile
(E)-2-(((5-chloro-1-methylpyridin-2(1H)-ylidene)amino)methylene)malononitrile
2-({[(2E)-5-CHLORO-1-METHYLPYRIDIN-2-YLIDENE]AMINO}METHYLIDENE)PROPANEDINITRILE
326915-79-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00758760 [DBID]
ZINC00256483 [DBID]
ZINC04772791 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 306.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.7±3.0 kJ/mol
    Flash Point: 139.4±30.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 61.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.13
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 3.79
    ACD/KOC (pH 5.5): 88.71
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 4.02
    ACD/KOC (pH 7.4): 94.26
    Polar Surface Area: 63 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 182.6±7.0 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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-006  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  327.3
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0442e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.008E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -9.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1461
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2312
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4478
 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):  0.00648 Pa (4.86E-005 mm Hg)
  Log Koa (Koawin est  ): 11.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000463 
       Octanol/air (Koa) model:  0.0407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0164 
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  0.765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5396 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.116268 E-17 cm3/molecule-sec
      Half-Life =     9.857 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2188
      Log Koc:  3.340 

 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 = 0.891 (BCF = 7.772)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.004E+007  hours   (2.085E+006 days)
    Half-Life from Model Lake : 5.459E+008  hours   (2.275E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.000165        2.74         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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