ChemSpider 2D Image | N-(Bicyclo[2.2.1]hept-1-ylcarbonyl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]bicyclo[2.2.1]heptane-1-carboxamide | C22H24ClF3N2O2

N-(Bicyclo[2.2.1]hept-1-ylcarbonyl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]bicyclo[2.2.1]heptane-1-carboxamide

  • Molecular FormulaC22H24ClF3N2O2
  • Average mass440.886 Da
  • Monoisotopic mass440.147827 Da
  • ChemSpider ID1736723

More details:

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

Bicyclo[2.2.1]heptane-1-carboxamide, N-(bicyclo[2.2.1]hept-1-ylcarbonyl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]- [ACD/Index Name]
N-(Bicyclo[2.2.1]hept-1-ylcarbonyl)-N-[3-chlor-5-(trifluormethyl)-2-pyridinyl]bicyclo[2.2.1]heptan-1-carboxamid [German] [ACD/IUPAC Name]
N-(Bicyclo[2.2.1]hept-1-ylcarbonyl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]bicyclo[2.2.1]heptane-1-carboxamide [ACD/IUPAC Name]
N-(Bicyclo[2.2.1]hept-1-ylcarbonyl)-N-[3-chloro-5-(trifluorométhyl)-2-pyridinyl]bicyclo[2.2.1]heptane-1-carboxamide [French] [ACD/IUPAC Name]

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

ZINC03198605 [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: 559.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.2±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3912.78
ACD/KOC (pH 5.5): 12974.64
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3912.78
ACD/KOC (pH 7.4): 12974.64
Polar Surface Area: 50 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 305.5±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-010  (Modified Grain method)
    Subcooled liquid VP: 1.53E-008 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):  0.1264
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.242E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -6.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6876
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8669  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4463  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2009
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9057
 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):  2.04E-006 Pa (1.53E-008 mm Hg)
  Log Koa (Koawin est  ): 11.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47 
       Octanol/air (Koa) model:  0.144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7355 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.494E+005
      Log Koc:  5.740 

 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 = 3.023 (BCF = 1054)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.36E+005  hours   (1.816E+004 days)
    Half-Life from Model Lake : 4.756E+006  hours   (1.982E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.046           11.8         1000       
   Water     4.06            4.32e+003    1000       
   Soil      82.5            8.64e+003    1000       
   Sediment  13.4            3.89e+004    0          
     Persistence Time: 6.67e+003 hr

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