ChemSpider 2D Image | 3-Chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-2-pyridinamine | C9H10ClF3N2O

3-Chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-2-pyridinamine

  • Molecular FormulaC9H10ClF3N2O
  • Average mass254.637 Da
  • Monoisotopic mass254.043381 Da
  • ChemSpider ID3014833

More details:

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

2-Pyridinamine, 3-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)- [ACD/Index Name]
3-Chlor-N-(2-methoxyethyl)-5-(trifluormethyl)-2-pyridinamin [German] [ACD/IUPAC Name]
3-Chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-2-pyridinamine [ACD/IUPAC Name]
3-Chloro-N-(2-méthoxyéthyl)-5-(trifluorométhyl)-2-pyridinamine [French] [ACD/IUPAC Name]
338406-35-2 [RN]
3-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-amine
MFCD00172037 [MDL number]
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methoxyethyl)amine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 285.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.4±3.0 kJ/mol
    Flash Point: 126.2±27.3 °C
    Index of Refraction: 1.498
    Molar Refractivity: 54.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 157.83
    ACD/KOC (pH 5.5): 1303.27
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 157.87
    ACD/KOC (pH 7.4): 1303.62
    Polar Surface Area: 34 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 34.4±3.0 dyne/cm
    Molar Volume: 187.0±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00363  (Modified Grain method)
    Subcooled liquid VP: 0.0097 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):  195
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.237E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -7.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8122
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5591  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9038  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0611
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3214
 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):  1.29 Pa (0.0097 mm Hg)
  Log Koa (Koawin est  ): 10.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-006 
       Octanol/air (Koa) model:  0.00282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.38E-005 
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  0.184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3036 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  261.8
      Log Koc:  2.418 

 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 = 1.156 (BCF = 14.31)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.705E+006  hours   (7.104E+004 days)
    Half-Life from Model Lake :  1.86E+007  hours   (7.75E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.00169         6.7          1000       
   Water     13.9            4.32e+003    1000       
   Soil      86              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 4.31e+003 hr

    Click to predict properties on the Chemicalize site


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