ChemSpider 2D Image | 2-Chloro-5-(trifluoromethyl)nicotinonitrile | C7H2ClF3N2

2-Chloro-5-(trifluoromethyl)nicotinonitrile

  • Molecular FormulaC7H2ClF3N2
  • Average mass206.552 Da
  • Monoisotopic mass205.985855 Da
  • ChemSpider ID14568530

More details:

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

2-Chlor-5-(trifluormethyl)nicotinonitril [German] [ACD/IUPAC Name]
2-Chloro-5-(trifluoromethyl)nicotinonitrile [ACD/IUPAC Name]
2-Chloro-5-(trifluorométhyl)nicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-chloro-5-(trifluoromethyl)- [ACD/Index Name]
624734-22-1 [RN]
(3-Fluoropyridin-4-yl)methanamine diHCl
(3-Fluoropyridin-4-yl)methanamine dihydrochloride
2-chloro-3-cyano-5-trifluoromethylpyridine
2-chloro-5-(trifluoromethyl)-3-Pyridinecarbonitrile
2-chloro-5-(trifluoromethyl)pyridine-3-carbonitrile
More...

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

499862 Sigma-Aldrich [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 251.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.9±3.0 kJ/mol
    Flash Point: 105.9±25.9 °C
    Index of Refraction: 1.483
    Molar Refractivity: 38.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 28.23
    ACD/KOC (pH 5.5): 380.18
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.23
    ACD/KOC (pH 7.4): 380.18
    Polar Surface Area: 37 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 42.2±5.0 dyne/cm
    Molar Volume: 136.4±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0318  (Modified Grain method)
    Subcooled liquid VP: 0.0515 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):  467
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -2.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0988
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7266  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0260  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2105
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8840
 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):  6.87 Pa (0.0515 mm Hg)
  Log Koa (Koawin est  ): 4.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.37E-007 
       Octanol/air (Koa) model:  1.98E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-005 
       Mackay model           :  3.5E-005 
       Octanol/air (Koa) model:  1.58E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0021 E-12 cm3/molecule-sec
      Half-Life =  4998.281 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1158
      Log Koc:  3.064 

 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 = 0.808 (BCF = 6.433)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.84  hours   (1.327 days)
    Half-Life from Model Lake :      467.9  hours   (19.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:                1.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.16            1.2e+005     1000       
   Water     30.3            4.32e+003    1000       
   Soil      65.4            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 1.22e+003 hr

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