ChemSpider 2D Image | 8-(Trifluoromethyl)-2,3-dihydro[1,4]oxazepino[6,5-c]quinolin-5(1H)-one | C13H9F3N2O2

8-(Trifluoromethyl)-2,3-dihydro[1,4]oxazepino[6,5-c]quinolin-5(1H)-one

  • Molecular FormulaC13H9F3N2O2
  • Average mass282.218 Da
  • Monoisotopic mass282.061615 Da
  • ChemSpider ID5567047

More details:






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

[1,4]Oxazepino[6,5-c]quinolin-5(1H)-one, 2,3-dihydro-8-(trifluoromethyl)- [ACD/Index Name]
8-(Trifluormethyl)-2,3-dihydro[1,4]oxazepino[6,5-c]chinolin-5(1H)-on [German] [ACD/IUPAC Name]
8-(Trifluorométhyl)-2,3-dihydro[1,4]oxazépino[6,5-c]quinoléin-5(1H)-one [French] [ACD/IUPAC Name]
8-(Trifluoromethyl)-2,3-dihydro[1,4]oxazepino[6,5-c]quinolin-5(1H)-one [ACD/IUPAC Name]
4-(trifluoromethyl)-9H,10H,11H-1,4-oxazepino[6,5-c]quinolin-7-one
8-(trifluoromethyl)-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-5-one
853743-58-5 [RN]
AC1OH97X
AGN-PC-0LXVIY
AKOS002358760
More...

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

ZINC04425997 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 476.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 242.0±28.7 °C
    Index of Refraction: 1.563
    Molar Refractivity: 64.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 46.34
    ACD/KOC (pH 5.5): 468.33
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 76.87
    ACD/KOC (pH 7.4): 776.98
    Polar Surface Area: 51 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 198.4±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) =  2.75
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  407.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  160.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.19E-007  (Modified Grain method)
        Subcooled liquid VP: 5.39E-006 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):  69.12
           log Kow used: 2.75 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  293.31 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.32E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.177E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.75  (KowWin est)
      Log Kaw used:  -9.268  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.018
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0332
       Biowin2 (Non-Linear Model)     :   0.0110
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0678  (months      )
       Biowin4 (Primary Survey Model) :   3.2867  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1830
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1084
     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):  0.000719 Pa (5.39E-006 mm Hg)
      Log Koa (Koawin est  ): 12.018
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00417 
           Octanol/air (Koa) model:  0.256 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.131 
           Mackay model           :  0.25 
           Octanol/air (Koa) model:  0.953 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  15.7960 E-12 cm3/molecule-sec
          Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.126 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.191 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.707E+004
          Log Koc:  4.232 
    
     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 = 1.421 (BCF = 26.37)
           log Kow used: 2.75 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.451E+007  hours   (3.105E+006 days)
        Half-Life from Model Lake : 8.129E+008  hours   (3.387E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.05  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.94  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       8.39e-005       16.3         1000       
       Water     12.2            1.44e+003    1000       
       Soil      87.6            2.88e+003    1000       
       Sediment  0.174           1.3e+004     0          
         Persistence Time: 2.55e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement