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ChemSpider 2D Image | Fluvoxketone | C13H15F3O2

Fluvoxketone

  • Molecular FormulaC13H15F3O2
  • Average mass260.252 Da
  • Monoisotopic mass260.102417 Da
  • ChemSpider ID459464

More details:

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

14007981 [Beilstein]
1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
5-Methoxy-1-[4-(trifluormethyl)phenyl]-1-pentanon [German] [ACD/IUPAC Name]
5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone [ACD/IUPAC Name]
5-Méthoxy-1-[4-(trifluorométhyl)phényl]-1-pentanone [French] [ACD/IUPAC Name]
5-Methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one [ACD/IUPAC Name]
5-Methoxy-4'-(trifluoromethyl)valerophenone [ACD/IUPAC Name]
61718-80-7 [RN]
Fluvoxketone
FXFFR DV4O1 [WLN]
More...

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

8D8A03845N [DBID]
CCRIS 4693 [DBID]
UNII:8D8A03845N [DBID]
UNII-8D8A03845N [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 318.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 141.8±22.8 °C
    Index of Refraction: 1.455
    Molar Refractivity: 61.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.04
    ACD/KOC (pH 5.5): 1443.53
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.04
    ACD/KOC (pH 7.4): 1443.53
    Polar Surface Area: 26 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 29.4±3.0 dyne/cm
    Molar Volume: 226.9±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00174  (Modified Grain method)
    Subcooled liquid VP: 0.00418 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):  28.88
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.063E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -4.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2373
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0799  (months      )
   Biowin4 (Primary Survey Model) :   3.1659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3402
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1704
 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):  0.557 Pa (0.00418 mm Hg)
  Log Koa (Koawin est  ): 7.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E-006 
       Octanol/air (Koa) model:  5.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000194 
       Mackay model           :  0.00043 
       Octanol/air (Koa) model:  0.000449 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4693 E-12 cm3/molecule-sec
      Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  401.1
      Log Koc:  2.603 

 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 = 1.035 (BCF = 10.84)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      405.3  hours   (16.89 days)
    Half-Life from Model Lake :       4557  hours   (189.9 days)

 Removal In Wastewater Treatment:
    Total removal:               9.99  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.71  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.367           14.7         1000       
   Water     14.7            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.847           1.3e+004     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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