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Search term: 79456-26-1 (Found by approved synonym)
ChemSpider 2D Image | 3-Chloro-5-(trifluoromethyl)pyridin-2-amine | C6H4ClF3N2

3-Chloro-5-(trifluoromethyl)pyridin-2-amine

  • Molecular FormulaC6H4ClF3N2
  • Average mass196.558 Da
  • Monoisotopic mass196.001511 Da
  • ChemSpider ID527852

More details:

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

2-Pyridinamine, 3-chloro-5-(trifluoromethyl)- [ACD/Index Name]
3-Chlor-5-(trifluormethyl)-2-pyridinamin [German] [ACD/IUPAC Name]
3-Chloro-5-(trifluoromethyl)-2-pyridinamine
3-Chloro-5-(trifluorométhyl)-2-pyridinamine [French] [ACD/IUPAC Name]
3-Chloro-5-(trifluoromethyl)-2-pyridinylamine
3-Chloro-5-(trifluoromethyl)pyridin-2-amine [ACD/IUPAC Name]
3-Chloro-5-trifluoromethyl-pyridin-2-ylamine
401-670-0 [EINECS]
5932692 [Beilstein]
79456-26-1 [RN]
More...

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

MFCD00042154 [DBID] [MDL number]
366080_ALDRICH [DBID]
CCRIS 4693 [DBID]
EU-0066628 [DBID]
P-007 [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: 201.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 75.7±27.3 °C
Index of Refraction: 1.502
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.32
ACD/KOC (pH 5.5): 558.55
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.33
ACD/KOC (pH 7.4): 558.66
Polar Surface Area: 39 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 130.4±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0457  (Modified Grain method)
    Subcooled liquid VP: 0.0722 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):  681.5
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27422 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.734E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -6.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4372
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6961  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9973  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0109
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6062
 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):  9.63 Pa (0.0722 mm Hg)
  Log Koa (Koawin est  ): 8.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E-007 
       Octanol/air (Koa) model:  5.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-005 
       Mackay model           :  2.49E-005 
       Octanol/air (Koa) model:  0.00412 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0645 E-12 cm3/molecule-sec
      Half-Life =   165.753 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.81E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  528.4
      Log Koc:  2.723 

 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 = 0.946 (BCF = 8.822)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.13E+004  hours   (2138 days)
    Half-Life from Model Lake : 5.598E+005  hours   (2.333E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.0639          3.98e+003    1000       
   Water     19.9            4.32e+003    1000       
   Soil      79.9            8.64e+003    1000       
   Sediment  0.0974          3.89e+004    0          
     Persistence Time: 3.31e+003 hr

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