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Search term: ZDCZVPAWKQQXKJ-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 7-Hydroxy-3-(1-naphthyl)-2-(trifluoromethyl)-4H-chromen-4-one | C20H11F3O3

7-Hydroxy-3-(1-naphthyl)-2-(trifluoromethyl)-4H-chromen-4-one

  • Molecular FormulaC20H11F3O3
  • Average mass356.295 Da
  • Monoisotopic mass356.066040 Da
  • ChemSpider ID4479857

More details:






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

4H-1-Benzopyran-4-one, 7-hydroxy-3-(1-naphthalenyl)-2-(trifluoromethyl)- [ACD/Index Name]
7-Hydroxy-3-(1-naphthyl)-2-(trifluormethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-(1-naphthyl)-2-(trifluoromethyl)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-(1-naphtyl)-2-(trifluorométhyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
MFCD02333079 [MDL number]
307544-91-8 [RN]
7-hydroxy-3-(naphthalen-1-yl)-2-(trifluoromethyl)-4H-chromen-4-one
7-Hydroxy-3-(naphthalen-1-yl)-2-(trifluoromethyl)chromen-4-one
7-hydroxy-3-naphthalen-1-yl-2-(trifluoromethyl)chromen-4-one
7-hydroxy-3-naphthyl-2-(trifluoromethyl)chromen-4-one
More...

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

UNM000000591601 [DBID]
ZINC00942565 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 491.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 251.1±28.7 °C
Index of Refraction: 1.651
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8458.40
ACD/KOC (pH 5.5): 22220.39
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 1797.44
ACD/KOC (pH 7.4): 4721.91
Polar Surface Area: 47 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 242.9±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-010  (Modified Grain method)
    Subcooled liquid VP: 2.66E-008 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):  0.8344
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079427 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.270E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -9.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3120
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8746  (months      )
   Biowin4 (Primary Survey Model) :   3.1539  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1636
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2514
 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):  3.55E-006 Pa (2.66E-008 mm Hg)
  Log Koa (Koawin est  ): 14.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.7074 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.34E+005
      Log Koc:  5.127 

 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 = 2.439 (BCF = 274.5)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.44E+008  hours   (1.017E+007 days)
    Half-Life from Model Lake : 2.661E+009  hours   (1.109E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.000704        0.738        1000       
   Water     5.57            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  24.5            1.3e+004     0          
     Persistence Time: 3.63e+003 hr




                    

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