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Search term: GHTZUWBVVNROJK-UHFFFAOYAK (Found by InChIKey (full match))
ChemSpider 2D Image | 3-Ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)-4-heptanone | C10H14F6O2

3-Ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)-4-heptanone

  • Molecular FormulaC10H14F6O2
  • Average mass280.207 Da
  • Monoisotopic mass280.089813 Da
  • ChemSpider ID258966

More details:

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

3-Ethyl-1,1,1-trifluor-2-hydroxy-2-(trifluormethyl)-4-heptanon [German] [ACD/IUPAC Name]
3-Ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)-4-heptanone [ACD/IUPAC Name]
3-Éthyl-1,1,1-trifluoro-2-hydroxy-2-(trifluorométhyl)-4-heptanone [French] [ACD/IUPAC Name]
4-Heptanone, 3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)- [ACD/Index Name]

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

NSC159990 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 265.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.5±6.0 kJ/mol
Flash Point: 114.4±25.9 °C
Index of Refraction: 1.376
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 287.34
ACD/KOC (pH 5.5): 2001.16
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 280.37
ACD/KOC (pH 7.4): 1952.62
Polar Surface Area: 37 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 24.3±3.0 dyne/cm
Molar Volume: 221.4±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0592  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  475.3
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-007  atm-m3/mole
   Group Method:   4.88E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.592E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -4.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6038
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3194  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7190  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2665
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1371
 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):  7.11 Pa (0.0533 mm Hg)
  Log Koa (Koawin est  ): 6.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E-007 
       Octanol/air (Koa) model:  1.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-005 
       Mackay model           :  3.38E-005 
       Octanol/air (Koa) model:  0.000141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4220 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.3
      Log Koc:  2.073 

 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 = 1.136 (BCF = 13.68)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.009E+004  hours   (836.9 days)
    Half-Life from Model Lake : 2.192E+005  hours   (9135 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.106           16.6         1000       
   Water     16.2            4.32e+003    1000       
   Soil      83.6            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 3.23e+003 hr

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