ChemSpider 2D Image | 2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile | C7HCl2F3N2

2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile

  • Molecular FormulaC7HCl2F3N2
  • Average mass240.997 Da
  • Monoisotopic mass239.946884 Da
  • ChemSpider ID2018383

More details:

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

13600-42-5 [RN]
2,6-Dichlor-4-(trifluormethyl)nicotinonitril [German] [ACD/IUPAC Name]
2,6-Dichloro-3-cyano-4-(trifluoromethyl)pyridine
2,6-Dichloro-4-(trifluoromethyl)-3-pyridinecarbonitrile
2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile [ACD/IUPAC Name]
2,6-Dichloro-4-(trifluorométhyl)nicotinonitrile [French] [ACD/IUPAC Name]
2,6-dichloro-4-(trifluoromethyl)pyridine-3-carbonitrile
3-Pyridinecarbonitrile, 2,6-dichloro-4-(trifluoromethyl)- [ACD/Index Name]
T6NJ BG CCN DXFFF FG [WLN]
[13600-42-5] [RN]
More...

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

CCRIS 4693 [DBID]
MFCD00084977 [DBID]
ZINC00163194 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 282.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 124.6±25.9 °C
Index of Refraction: 1.505
Molar Refractivity: 43.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.20
ACD/KOC (pH 5.5): 838.32
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.20
ACD/KOC (pH 7.4): 838.32
Polar Surface Area: 37 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 147.5±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0045  (Modified Grain method)
    Subcooled liquid VP: 0.0122 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):  86.13
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -1.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1000
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4439  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8110  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1060
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5772
 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):  1.63 Pa (0.0122 mm Hg)
  Log Koa (Koawin est  ): 3.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  1.85E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-005 
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  1.48E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0049 E-12 cm3/molecule-sec
      Half-Life =  2186.255 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1915
      Log Koc:  3.282 

 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 = 1.305 (BCF = 20.17)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.00129 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.289  hours
    Half-Life from Model Lake :      155.1  hours   (6.464 days)

 Removal In Wastewater Treatment:
    Total removal:              36.60  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.57  percent
    Total to Air:               33.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.6            5.25e+004    1000       
   Water     24.9            4.32e+003    1000       
   Soil      55.2            8.64e+003    1000       
   Sediment  0.276           3.89e+004    0          
     Persistence Time: 435 hr

Click to predict properties on the Chemicalize site


Advertisement