ChemSpider 2D Image | 4,7,7-Trimethyl-2,3-dioxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide | C18H18F3NO4

4,7,7-Trimethyl-2,3-dioxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide

  • Molecular FormulaC18H18F3NO4
  • Average mass369.335 Da
  • Monoisotopic mass369.118805 Da
  • ChemSpider ID4457207

More details:

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

4,7,7-Trimethyl-2,3-dioxo-N-[4-(trifluormethoxy)phenyl]bicyclo[2.2.1]heptan-1-carboxamid [German] [ACD/IUPAC Name]
4,7,7-Trimethyl-2,3-dioxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide [ACD/IUPAC Name]
4,7,7-Triméthyl-2,3-dioxo-N-[4-(trifluorométhoxy)phényl]bicyclo[2.2.1]heptane-1-carboxamide [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-1-carboxamide, 4,7,7-trimethyl-2,3-dioxo-N-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
(1R,4S)-4,7,7-trimethyl-2,3-dioxo-N-(4-(trifluoromethoxy)phenyl)bicyclo[2.2.1]heptane-1-carboxamide
727686-10-4 [RN]
MFCD06014334
N-[4-(trifluoromethoxy)phenyl](4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptyl)carboxamide

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

A3801/0161329 [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: 467.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.6±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.20
ACD/KOC (pH 5.5): 948.24
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.19
ACD/KOC (pH 7.4): 948.12
Polar Surface Area: 72 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 265.1±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-007 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):  12.98
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.253E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -12.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1584
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1213  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2637
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4169
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  733 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8490 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  196.3
      Log Koc:  2.293 

 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 = 1.609 (BCF = 40.69)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.374E+011  hours   (5.724E+009 days)
    Half-Life from Model Lake : 1.499E+012  hours   (6.245E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       1.87e-007       14.4         1000       
   Water     6.84            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  0.193           3.89e+004    0          
     Persistence Time: 6.49e+003 hr

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