ChemSpider 2D Image | N-(3-Chloro-5-trifluoromethyl-2-pyridyl)piperazine | C10H11ClF3N3

N-(3-Chloro-5-trifluoromethyl-2-pyridyl)piperazine

  • Molecular FormulaC10H11ClF3N3
  • Average mass265.663 Da
  • Monoisotopic mass265.059357 Da
  • ChemSpider ID580986

More details:

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

1-(3-Chloro-5-trifluoromethyl-pyridin-2-yl)-piperazine
1-[3-Chlor-5-(trifluormethyl)-2-pyridinyl]piperazin [German] [ACD/IUPAC Name]
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine [ACD/IUPAC Name]
1-[3-Chloro-5-(trifluorométhyl)-2-pyridinyl]pipérazine [French] [ACD/IUPAC Name]
1-[3-CHLORO-5-(TRIFLUOROMETHYL)PYRID-2-YL]PIPERAZINE
1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine
132834-59-4 [RN]
N-(3-Chloro-5-trifluoromethyl-2-pyridyl)piperazine
Piperazine, 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]- [ACD/Index Name]
[132834-59-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00173934 [DBID]
AI3-22030 [DBID]
Maybridge1_007660 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 336.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 157.3±27.9 °C
Index of Refraction: 1.500
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.58
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 12.88
ACD/KOC (pH 7.4): 131.21
Polar Surface Area: 28 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 196.4±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000179  (Modified Grain method)
    Subcooled liquid VP: 0.00119 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):  1173
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4061e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.334E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -8.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2878
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4480  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7612  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0096
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4936
 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):  0.159 Pa (0.00119 mm Hg)
  Log Koa (Koawin est  ): 11.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-005 
       Octanol/air (Koa) model:  0.0256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000682 
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.672 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8006 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3926
      Log Koc:  3.594 

 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 = 1.306 (BCF = 20.23)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     1E+007  hours   (4.168E+005 days)
    Half-Life from Model Lake : 1.091E+008  hours   (4.547E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.000253        6            1000       
   Water     10.6            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  0.12            3.89e+004    0          
     Persistence Time: 5.12e+003 hr

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