ChemSpider 2D Image | 2-Chloro-6-(4-methoxyphenyl)nicotinonitrile | C13H9ClN2O

2-Chloro-6-(4-methoxyphenyl)nicotinonitrile

  • Molecular FormulaC13H9ClN2O
  • Average mass244.676 Da
  • Monoisotopic mass244.040344 Da
  • ChemSpider ID2049428

More details:

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

2-Chlor-6-(4-methoxyphenyl)nicotinonitril [German] [ACD/IUPAC Name]
2-Chloro-6-(4-methoxyphenyl)nicotinonitrile [ACD/IUPAC Name]
2-Chloro-6-(4-méthoxyphényl)nicotinonitrile [French] [ACD/IUPAC Name]
2-Chloro-6-(4-Methoxyphenyl)Pyridine-3-Carbonitrile
306977-91-3 [RN]
3-Pyridinecarbonitrile, 2-chloro-6-(4-methoxyphenyl)- [ACD/Index Name]
[306977-91-3] [RN]
2-(1H-Pyrrol-1-yl)phenol [ACD/IUPAC Name]
2-Chloro-3-cyano-6-(4-methoxyphenyl)pyridine
2-Chloro-6-(4-methoxy-phenyl)-nicotinonitrile

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

Bionet2_000174 [DBID]
MFCD00215274 [DBID]
ZINC03128457 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar H50520
      26-36/37 Alfa Aesar H50520
      H302-H315-H319-H335 Alfa Aesar H50520
      P280h-P305+P351+P338 Alfa Aesar H50520
      Warning Alfa Aesar H50520
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H50520

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

Density: 1.3±0.1 g/cm3
Boiling Point: 410.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.8±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 65.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.96
ACD/KOC (pH 5.5): 1077.40
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.96
ACD/KOC (pH 7.4): 1077.40
Polar Surface Area: 46 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 186.3±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-006  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  51.55
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -6.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7330
   Biowin2 (Non-Linear Model)     :   0.9412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0972  (months      )
   Biowin4 (Primary Survey Model) :   3.3226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2735
   Biowin6 (MITI Non-Linear Model):   0.0512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6007
 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):  0.00351 Pa (2.63E-005 mm Hg)
  Log Koa (Koawin est  ): 9.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.000286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.03 
       Mackay model           :  0.0641 
       Octanol/air (Koa) model:  0.0224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9734 E-12 cm3/molecule-sec
      Half-Life =     1.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.047 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4363
      Log Koc:  3.640 

 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 = 1.487 (BCF = 30.73)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.316E+004  hours   (2632 days)
    Half-Life from Model Lake : 6.892E+005  hours   (2.872E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.0688          25.7         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

Click to predict properties on the Chemicalize site


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