ChemSpider 2D Image | 4-(Trifluoromethyl)umbelliferone | C10H5F3O3

4-(Trifluoromethyl)umbelliferone

  • Molecular FormulaC10H5F3O3
  • Average mass230.140 Da
  • Monoisotopic mass230.019073 Da
  • ChemSpider ID4525103

More details:

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

2H-1-Benzopyran-2-one, 7-hydroxy-4-(trifluoromethyl)- [ACD/Index Name]
4-(Trifluoromethyl)umbelliferone
575-03-1 [RN]
7-Hydroxy-4-(trifluormethyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Hydroxy-4-(trifluoromethyl)-2H-1-benzopyran-2-one
7-Hydroxy-4-(trifluoromethyl)-2H-chromen-2-one [ACD/IUPAC Name]
7-Hydroxy-4-(trifluorométhyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-Hydroxy-4-(trifluoromethyl)coumarin
[575-03-1] [RN]
104-85-8 [RN]
More...

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

210932 [DBID]
MFCD00037578 [DBID]
368512_ALDRICH [DBID]
91881_FLUKA [DBID]
AIDS089100 [DBID]
AIDS-089100 [DBID]
CCRIS 4693 [DBID]
Maybridge1_006885 [DBID]
NSC138174 [DBID]
ZINC00057916 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      178-180 °C Alfa Aesar
      179 °C Jean-Claude Bradley Open Melting Point Dataset 6226
      178-180 °C Alfa Aesar A16537
      185-188 °C Oakwood
      178-180 °C Indofine [15-006] , [15-006]
      185-188 °C Oakwood 006626
  • Miscellaneous

    • Appearance:

      Pinkish beige crystal solid Indofine [15-006]

    • Safety:

      26-37 Alfa Aesar A16537
      36/37/38 Alfa Aesar A16537
      H315-H319-H335 Alfa Aesar A16537
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A16537
      Warning Alfa Aesar A16537
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A16537
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 311.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 142.2±27.9 °C
Index of Refraction: 1.546
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.10
ACD/KOC (pH 5.5): 520.54
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 18.13
ACD/KOC (pH 7.4): 214.03
Polar Surface Area: 47 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 146.6±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 8.52E-005 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):  2282
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  917.21 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.964E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -6.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4076
   Biowin2 (Non-Linear Model)     :   0.2807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5184
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7288
 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):  0.0114 Pa (8.52E-005 mm Hg)
  Log Koa (Koawin est  ): 8.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000264 
       Octanol/air (Koa) model:  6.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00945 
       Mackay model           :  0.0207 
       Octanol/air (Koa) model:  0.00535 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5701 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.310 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.237 

 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 = 0.837 (BCF = 6.865)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.958E+004  hours   (4149 days)
    Half-Life from Model Lake : 1.086E+006  hours   (4.527E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0598          3.42         1000       
   Water     25.4            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  0.0979          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

Click to predict properties on the Chemicalize site


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