ChemSpider 2D Image | 2-Hydroxy-7-methoxy-2-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-4H-chromen-4-one | C12H10F4O4

2-Hydroxy-7-methoxy-2-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC12H10F4O4
  • Average mass294.199 Da
  • Monoisotopic mass294.051514 Da
  • ChemSpider ID2125263

More details:

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

2-Hydroxy-7-methoxy-2-(1,1,2,2-tetrafluorethyl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-Hydroxy-7-methoxy-2-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
2-Hydroxy-7-méthoxy-2-(1,1,2,2-tétrafluoroéthyl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2,3-dihydro-2-hydroxy-7-methoxy-2-(1,1,2,2-tetrafluoroethyl)- [ACD/Index Name]
2-hydroxy-7-methoxy-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one
337467-33-1 [RN]
cid_652227

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

BIM-0022407.P001 [DBID]
CBMicro_022485 [DBID]
MLS000107004 [DBID]
SMR000111378 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 403.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 197.7±28.7 °C
    Index of Refraction: 1.495
    Molar Refractivity: 57.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 15.41
    ACD/KOC (pH 5.5): 246.57
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.36
    ACD/KOC (pH 7.4): 245.63
    Polar Surface Area: 56 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 198.6±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-006  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  668.4
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  357.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -9.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5103
   Biowin2 (Non-Linear Model)     :   0.3608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9861  (months      )
   Biowin4 (Primary Survey Model) :   3.2484  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5439
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5200
 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):  0.00224 Pa (1.68E-005 mm Hg)
  Log Koa (Koawin est  ): 11.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.0518 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0461 
       Mackay model           :  0.0968 
       Octanol/air (Koa) model:  0.805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4217 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.31
      Log Koc:  1.467 

 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 = 0.090 (BCF = 1.23)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.564E+007  hours   (2.735E+006 days)
    Half-Life from Model Lake :  7.16E+008  hours   (2.983E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.000109        1.26         1000       
   Water     20.7            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement