Found 1110 results

Search term: MF = 'C_{11}H_{8}ClN_{3}'
ChemSpider 2D Image | {[(2-Chloro-6-methylphenyl)amino]methylene}malononitrile | C11H8ClN3

{[(2-Chloro-6-methylphenyl)amino]methylene}malononitrile

  • Molecular FormulaC11H8ClN3
  • Average mass217.654 Da
  • Monoisotopic mass217.040680 Da
  • ChemSpider ID3453825

More details:

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

{[(2-Chlor-6-methylphenyl)amino]methylen}malononitril [German] [ACD/IUPAC Name]
{[(2-Chloro-6-methylphenyl)amino]methylene}malononitrile [ACD/IUPAC Name]
{[(2-Chloro-6-méthylphényl)amino]méthylène}malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[[(2-chloro-6-methylphenyl)amino]methylene]- [ACD/Index Name]
(((2-CHLORO-6-METHYLPHENYL)AMINO)METHYLENE)METHANE-1,1-DICARBONITRILE
2-{[(2-chloro-6-methylphenyl)amino]methylidene}propanedinitrile
67769-57-7 [RN]
MFCD00245913 [MDL number]
MS-9272

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

Density: 1.3±0.1 g/cm3
Boiling Point: 335.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 156.8±27.9 °C
Index of Refraction: 1.628
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.46
ACD/KOC (pH 5.5): 567.97
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.46
ACD/KOC (pH 7.4): 567.97
Polar Surface Area: 60 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 166.8±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-006  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  174.6
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20363 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 :   2.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.707E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -8.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8964
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1370  (months      )
   Biowin4 (Primary Survey Model) :   3.0611  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1287
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5756
 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):  0.00368 Pa (2.76E-005 mm Hg)
  Log Koa (Koawin est  ): 11.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000815 
       Octanol/air (Koa) model:  0.0497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0286 
       Mackay model           :  0.0612 
       Octanol/air (Koa) model:  0.799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7387 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.668 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): 0.0449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  661.3
      Log Koc:  2.820 

 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 = 1.141 (BCF = 13.85)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.908E+007  hours   (1.212E+006 days)
    Half-Life from Model Lake : 3.173E+008  hours   (1.322E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.000184        15.3         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

Click to predict properties on the Chemicalize site


Advertisement