ChemSpider 2D Image | 2'-Methoxy-5'-(trifluoromethoxy)acetophenone | C10H9F3O3

2'-Methoxy-5'-(trifluoromethoxy)acetophenone

  • Molecular FormulaC10H9F3O3
  • Average mass234.172 Da
  • Monoisotopic mass234.050385 Da
  • ChemSpider ID21379297

More details:

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

1-[2-Methoxy-5-(trifluormethoxy)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[2-Methoxy-5-(trifluoromethoxy)phenyl]ethanone [ACD/IUPAC Name]
1-[2-Méthoxy-5-(trifluorométhoxy)phényl]éthanone [French] [ACD/IUPAC Name]
14258565 [Beilstein]
2'-Methoxy-5'-(trifluoromethoxy)acetophenone
468074-92-2 [RN]
Ethanone, 1-[2-methoxy-5-(trifluoromethoxy)phenyl]- [ACD/Index Name]
FXFFOR CV1 DO1 [WLN]
1,1,2-Trimethyl-1H-benzo[e]indole-6-sulfonic acid [ACD/IUPAC Name]
1-[2-Methoxy-5-(trifluoromethoxy)phenyl]ethan-1-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 239.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 96.1±20.8 °C
Index of Refraction: 1.453
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.36
ACD/KOC (pH 5.5): 599.76
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.36
ACD/KOC (pH 7.4): 599.76
Polar Surface Area: 36 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 185.4±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0134  (Modified Grain method)
    Subcooled liquid VP: 0.0224 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):  117.1
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.526E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -4.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3863
   Biowin2 (Non-Linear Model)     :   0.1254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0300  (months      )
   Biowin4 (Primary Survey Model) :   3.3675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6013
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3548
 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):  2.99 Pa (0.0224 mm Hg)
  Log Koa (Koawin est  ): 7.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-006 
       Octanol/air (Koa) model:  1.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-005 
       Mackay model           :  8.04E-005 
       Octanol/air (Koa) model:  0.00112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8882 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.83E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.25
      Log Koc:  1.988 

 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 = 0.617 (BCF = 4.139)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3320  hours   (138.3 days)
    Half-Life from Model Lake : 3.635E+004  hours   (1514 days)

 Removal In Wastewater Treatment:
    Total removal:               4.32  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.314           14.3         1000       
   Water     16.5            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.262           1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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