ChemSpider 2D Image | 5-nitro-2-(4-(trifluoromethyl)piperidin-1-yl)pyridine | C11H12F3N3O2

5-nitro-2-(4-(trifluoromethyl)piperidin-1-yl)pyridine

  • Molecular FormulaC11H12F3N3O2
  • Average mass275.227 Da
  • Monoisotopic mass275.088165 Da
  • ChemSpider ID2976999

More details:

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

175277-61-9 [RN]
5-nitro-2-(4-(trifluoromethyl)piperidin-1-yl)pyridine
5-Nitro-2-[4-(trifluormethyl)-1-piperidinyl]pyridin [German] [ACD/IUPAC Name]
5-Nitro-2-[4-(trifluoromethyl)-1-piperidinyl]pyridine [ACD/IUPAC Name]
5-Nitro-2-[4-(trifluorométhyl)-1-pipéridinyl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 5-nitro-2-[4-(trifluoromethyl)-1-piperidinyl]- [ACD/Index Name]
[175277-61-9] [RN]
1-(5-nitro-2-pyridinyl)-4-(trifluoromethyl)piperidine
1-(5-Nitro-2-pyridinyl)-4-(trifluoromethyl)-piperidine
5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 370.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.9±27.9 °C
Index of Refraction: 1.517
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 56.17
ACD/KOC (pH 5.5): 600.38
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.57
ACD/KOC (pH 7.4): 679.50
Polar Surface Area: 62 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 199.8±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000467 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):  5.455
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  284.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.777E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -6.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5688
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4394  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7611  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2445
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5387
 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):  0.0623 Pa (0.000467 mm Hg)
  Log Koa (Koawin est  ): 10.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-005 
       Octanol/air (Koa) model:  0.0055 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00174 
       Mackay model           :  0.00384 
       Octanol/air (Koa) model:  0.305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8782 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4852
      Log Koc:  3.686 

 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 = 2.100 (BCF = 125.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.036E+005  hours   (8485 days)
    Half-Life from Model Lake : 2.222E+006  hours   (9.257E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.00765         9.21         1000       
   Water     4.75            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.764           3.89e+004    0          
     Persistence Time: 7.26e+003 hr

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