ChemSpider 2D Image | N-[3-(Trifluoromethyl)phenyl]tricyclo[3.2.1.0~2,4~]octane-3-carboxamide | C16H16F3NO

N-[3-(Trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide

  • Molecular FormulaC16H16F3NO
  • Average mass295.299 Da
  • Monoisotopic mass295.118408 Da
  • ChemSpider ID2158498

More details:






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

N-[3-(Trifluormethyl)phenyl]tricyclo[3.2.1.02,4]octan-3-carboxamid [German] [ACD/IUPAC Name]
N-[3-(Trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide [ACD/IUPAC Name]
N-[3-(Trifluorométhyl)phényl]tricyclo[3.2.1.02,4]octane-3-carboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.2.1.02,4]octane-3-carboxamide, N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
tricyclo[3.2.1.0<2,4>]oct-3-yl-N-[3-(trifluoromethyl)phenyl]carboxamide

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

A1757/0074595 [DBID]
BIM-0012599.P001 [DBID]
CBMicro_012764 [DBID]
EU-0072395 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 416.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.9±28.7 °C
Index of Refraction: 1.578
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 844.89
ACD/KOC (pH 5.5): 4331.17
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 844.90
ACD/KOC (pH 7.4): 4331.18
Polar Surface Area: 29 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 216.1±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.56E-005 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):  2.056
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -5.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2967
   Biowin2 (Non-Linear Model)     :   0.0153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9794  (months      )
   Biowin4 (Primary Survey Model) :   3.3527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1666
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2763
 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):  0.00208 Pa (1.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00144 
       Octanol/air (Koa) model:  0.00507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0495 
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5609 E-12 cm3/molecule-sec
      Half-Life =     1.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.114E+004
      Log Koc:  4.325 

 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 = 2.729 (BCF = 536.1)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.013E+004  hours   (1255 days)
    Half-Life from Model Lake : 3.288E+005  hours   (1.37E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.119           34           1000       
   Water     8.63            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  7.58            1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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