ChemSpider 2D Image | 1-Azocanyl[3-(trifluoromethyl)phenyl]methanone | C15H18F3NO

1-Azocanyl[3-(trifluoromethyl)phenyl]methanone

  • Molecular FormulaC15H18F3NO
  • Average mass285.305 Da
  • Monoisotopic mass285.134064 Da
  • ChemSpider ID4971044

More details:

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

1-Azocanyl[3-(trifluormethyl)phenyl]methanon [German] [ACD/IUPAC Name]
1-Azocanyl[3-(trifluoromethyl)phenyl]methanone [ACD/IUPAC Name]
1-Azocanyl[3-(trifluorométhyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, (hexahydro-1(2H)-azocinyl)[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
1-[3-(trifluoromethyl)benzoyl]azocane
Azocan-1-yl-(3-trifluoromethyl-phenyl)-methanone
azocan-1-yl[3-(trifluoromethyl)phenyl]methanone
azocan-1-yl-[3-(trifluoromethyl)phenyl]methanone
MFCD08071790

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

ZINC06730982 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 369.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 177.0±27.9 °C
    Index of Refraction: 1.491
    Molar Refractivity: 70.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 611.76
    ACD/KOC (pH 5.5): 3437.47
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 611.76
    ACD/KOC (pH 7.4): 3437.47
    Polar Surface Area: 20 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 34.0±3.0 dyne/cm
    Molar Volume: 243.5±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  5.355
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.500E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -5.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3014
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0015  (months      )
   Biowin4 (Primary Survey Model) :   3.3671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2131
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9536
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 9.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  0.000381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.0296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8428 E-12 cm3/molecule-sec
      Half-Life =     0.635 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.648E+004
      Log Koc:  4.217 

 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 = 2.407 (BCF = 255)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5853  hours   (243.9 days)
    Half-Life from Model Lake :   6.4E+004  hours   (2667 days)

 Removal In Wastewater Treatment:
    Total removal:              31.46  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.24            15.2         1000       
   Water     11.8            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  3.81            1.3e+004     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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